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IFLAB-ZINC02721067

 MMsINC code: MMs02001898
Type: Neutral
Formula: C18H16ClN3O3S
SMILES:   Clc1cc(C(=O)NCCSc2c3c([nH]c2C)cccc3)c([N+](=O)[O-])cc1
InChI:   InChI=1/C18H16ClN3O3S/c1-11-17(13-4-2-3-5-15(13)21-11)26-9-8-20-18(23)14-10-12(19)6-7-16(14)22(24)25/h2-7,10,21H,8-9H2,1H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.863 g/mol  logS: -6.47456  SlogP: 4.56002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788936  Sterimol/B1: 2.15456  Sterimol/B2: 3.36536  Sterimol/B3: 5.57295
  Sterimol/B4: 8.39782  Sterimol/L: 17.0182 
 
 Surface and Volume Properties
  Accessible surface: 644  Positive charged surface: 302.487  Negative charged surface: 336.878  Volume: 339
  Hydrophobic surface: 484.585  Hydrophilic surface: 159.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.