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ASINEX-ZINC02903122

 MMsINC code: MMs00280758
Type: Neutral
Formula: C15H10ClN3O3S
SMILES:   Clc1c2c(sc1C(=O)NCc1ncccc1)cc([N+](=O)[O-])cc2
InChI:   InChI=1/C15H10ClN3O3S/c16-13-11-5-4-10(19(21)22)7-12(11)23-14(13)15(20)18-8-9-3-1-2-6-17-9/h1-7H,8H2,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.782 g/mol  logS: -5.37156  SlogP: 4.0543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317258  Sterimol/B1: 2.41242  Sterimol/B2: 4.00336  Sterimol/B3: 4.80351
  Sterimol/B4: 6.42281  Sterimol/L: 17.4189 
 
 Surface and Volume Properties
  Accessible surface: 556.3  Positive charged surface: 243.17  Negative charged surface: 307.712  Volume: 285
  Hydrophobic surface: 417.365  Hydrophilic surface: 138.935
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.