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NCID-ZINC04799803

 MMsINC code: MMs02407020
Type: Neutral
Formula: C14H11ClN2O3S
SMILES:   Clc1ccc(SC(=O)Nc2ccc(cc2[N+](=O)[O-])C)cc1
InChI:   InChI=1/C14H11ClN2O3S/c1-9-2-7-12(13(8-9)17(19)20)16-14(18)21-11-5-3-10(15)4-6-11/h2-8H,1H3,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.772 g/mol  logS: -6.45711  SlogP: 4.88082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699229  Sterimol/B1: 2.34958  Sterimol/B2: 3.62275  Sterimol/B3: 4.14304
  Sterimol/B4: 6.92158  Sterimol/L: 16.1482 
 
 Surface and Volume Properties
  Accessible surface: 535.389  Positive charged surface: 218.955  Negative charged surface: 316.435  Volume: 271.5
  Hydrophobic surface: 398.814  Hydrophilic surface: 136.575
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.