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ASINEX-ZINC02591233

 MMsINC code: MMs00275521
Type: Neutral
Formula: C16H15ClN2O2S
SMILES:   Clc1ccc(cc1)C(=O)Nc1sc2c(CCCC2)c1C(=O)N
InChI:   InChI=1/C16H15ClN2O2S/c17-10-7-5-9(6-8-10)15(21)19-16-13(14(18)20)11-3-1-2-4-12(11)22-16/h5-8H,1-4H2,(H2,18,20)(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.827 g/mol  logS: -5.3951  SlogP: 3.63144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02489  Sterimol/B1: 2.61392  Sterimol/B2: 2.94456  Sterimol/B3: 3.19312
  Sterimol/B4: 6.84885  Sterimol/L: 17.3484 
 
 Surface and Volume Properties
  Accessible surface: 546.251  Positive charged surface: 296.575  Negative charged surface: 249.676  Volume: 293
  Hydrophobic surface: 424.763  Hydrophilic surface: 121.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.