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PUBCHEM-ZINC00989732

 MMsINC code: MMs02750954
Type: Neutral
Formula: C20H12ClN3O3S
SMILES:   Clc1ccc(cc1NC(=O)c1cc([N+](=O)[O-])ccc1)-c1sc2c(n1)cccc2
InChI:   InChI=1/C20H12ClN3O3S/c21-15-9-8-13(20-23-16-6-1-2-7-18(16)28-20)11-17(15)22-19(25)12-4-3-5-14(10-12)24(26)27/h1-11H,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.853 g/mol  logS: -8.25016  SlogP: 5.7772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00847679  Sterimol/B1: 2.70827  Sterimol/B2: 2.89693  Sterimol/B3: 4.49699
  Sterimol/B4: 7.89869  Sterimol/L: 18.4339 
 
 Surface and Volume Properties
  Accessible surface: 635.736  Positive charged surface: 255.159  Negative charged surface: 380.578  Volume: 344.5
  Hydrophobic surface: 501.532  Hydrophilic surface: 134.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.