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ANALYTICONDISCOVERY-ZINC03841370

 MMsINC code: MMs00028176
Type: Ionized
Formula: C25H27N4O3S2+
SMILES:   s1cccc1S(=O)(=O)NC1=CC=C2N(CC3CC2C[NH+](C3)Cc2c3c(n(c2)C)ccc
c3)C1=O
InChI:   InChI=1/C25H26N4O3S2/c1-27-14-19(20-5-2-3-6-23(20)27)16-28-12-17-11-18(15-28)22-9-8-21(25(30)29(22)13-17)26-34(31,32)24-7-4-10-33-24/h2-10,14,17-18,26H,11-13,15-16H2,1H3/p+1/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.648 g/mol  logS: -4.7036  SlogP: 2.4885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176628  Sterimol/B1: 2.33032  Sterimol/B2: 4.30548  Sterimol/B3: 6.84961
  Sterimol/B4: 7.54219  Sterimol/L: 17.1488 
 
 Surface and Volume Properties
  Accessible surface: 712.185  Positive charged surface: 430.131  Negative charged surface: 279.178  Volume: 451.875
  Hydrophobic surface: 583.879  Hydrophilic surface: 128.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs00028175
ANALYTICONDISCOVERY-ZINC03841370