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ANALYTICONDISCOVERY-ZINC03841370

 MMsINC code: MMs00028175
Type: Neutral
Formula: C25H26N4O3S2
SMILES:   s1cccc1S(=O)(=O)NC1=CC=C2N(CC3CC2CN(C3)Cc2c3c(n(c2)C)cccc3)C
1=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/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.64 g/mol  logS: -4.72799  SlogP: 3.9056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250879  Sterimol/B1: 2.40327  Sterimol/B2: 2.94325  Sterimol/B3: 7.18885
  Sterimol/B4: 9.64805  Sterimol/L: 15.2943 
 
 Surface and Volume Properties
  Accessible surface: 681.257  Positive charged surface: 435.677  Negative charged surface: 243.063  Volume: 441.625
  Hydrophobic surface: 567.493  Hydrophilic surface: 113.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00028176
ANALYTICONDISCOVERY-ZINC03841370