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CHEMBRIDGE-ZINC02991852

 MMsINC code: MMs00747373
Type: Neutral
Formula: C21H17ClN2O3S
SMILES:   Clc1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccc(cc1C)CSc1ccccc1
InChI:   InChI=1/C21H17ClN2O3S/c1-14-11-15(13-28-17-5-3-2-4-6-17)7-10-19(14)23-21(25)16-8-9-18(22)20(12-16)24(26)27/h2-12H,13H2,1H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.897 g/mol  logS: -7.82916  SlogP: 6.36762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265641  Sterimol/B1: 2.19328  Sterimol/B2: 3.19195  Sterimol/B3: 4.10954
  Sterimol/B4: 8.30508  Sterimol/L: 22.0654 
 
 Surface and Volume Properties
  Accessible surface: 662.964  Positive charged surface: 295.56  Negative charged surface: 367.404  Volume: 364
  Hydrophobic surface: 529.036  Hydrophilic surface: 133.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.