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NIH-ZINC06530902

 MMsINC code: MMs02539622
Type: Ionized
Formula: C25H35N4O3S+
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)N1CC[NH+](CC1)C1CCCCC1)c1c2ncccc2cc
c1
InChI:   InChI=1/C25H34N4O3S/c30-25(28-18-16-27(17-19-28)22-8-2-1-3-9-22)21-11-14-29(15-12-21)33(31,32)23-10-4-6-20-7-5-13-26-24(20)23/h4-7,10,13,21-22H,1-3,8-9,11-12,14-19H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.646 g/mol  logS: -3.7559  SlogP: 1.6953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126811  Sterimol/B1: 3.15666  Sterimol/B2: 5.18031  Sterimol/B3: 6.05212
  Sterimol/B4: 6.53034  Sterimol/L: 17.3195 
 
 Surface and Volume Properties
  Accessible surface: 721.061  Positive charged surface: 530.063  Negative charged surface: 187.551  Volume: 456.875
  Hydrophobic surface: 613.87  Hydrophilic surface: 107.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02539621
NIH-ZINC06530902