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CHEMDIV-ZINC00267376

 MMsINC code: MMs00848535
Type: Neutral
Formula: C14H15ClN2O2S
SMILES:   Clc1cc2OC(=S)N(c2cc1)C(=O)NC1CCCCC1
InChI:   InChI=1/C14H15ClN2O2S/c15-9-6-7-11-12(8-9)19-14(20)17(11)13(18)16-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.805 g/mol  logS: -5.74361  SlogP: 3.866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469743  Sterimol/B1: 2.48135  Sterimol/B2: 2.83434  Sterimol/B3: 3.60298
  Sterimol/B4: 6.94789  Sterimol/L: 16.5519 
 
 Surface and Volume Properties
  Accessible surface: 512.876  Positive charged surface: 271.262  Negative charged surface: 241.614  Volume: 271.625
  Hydrophobic surface: 404.763  Hydrophilic surface: 108.113
 
 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.