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MAYBRIDGE-ZINC00129174

 MMsINC code: MMs02136875
Type: Neutral
Formula: C16H15NO2S3
SMILES:   S1CCSC1c1cc([N+](=O)[O-])c(Sc2ccc(cc2)C)cc1
InChI:   InChI=1/C16H15NO2S3/c1-11-2-5-13(6-3-11)22-15-7-4-12(10-14(15)17(18)19)16-20-8-9-21-16/h2-7,10,16H,8-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.499 g/mol  logS: -7.48118  SlogP: 5.62852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665103  Sterimol/B1: 2.42478  Sterimol/B2: 3.54698  Sterimol/B3: 3.78734
  Sterimol/B4: 8.92251  Sterimol/L: 15.6038 
 
 Surface and Volume Properties
  Accessible surface: 565.943  Positive charged surface: 289.465  Negative charged surface: 276.479  Volume: 305.625
  Hydrophobic surface: 396.713  Hydrophilic surface: 169.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.