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CHEMDIV-ZINC04931116

 MMsINC code: MMs00970035
Type: Neutral
Formula: C17H18ClN3O2S
SMILES:   Clc1cc(ccc1)CN1CCN(CC(=O)NCc2sccc2)C1=O
InChI:   InChI=1/C17H18ClN3O2S/c18-14-4-1-3-13(9-14)11-20-6-7-21(17(20)23)12-16(22)19-10-15-5-2-8-24-15/h1-5,8-9H,6-7,10-12H2,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.869 g/mol  logS: -3.79052  SlogP: 3.4883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445166  Sterimol/B1: 2.55362  Sterimol/B2: 3.19606  Sterimol/B3: 4.06329
  Sterimol/B4: 6.70161  Sterimol/L: 19.7267 
 
 Surface and Volume Properties
  Accessible surface: 628.404  Positive charged surface: 349.807  Negative charged surface: 278.597  Volume: 330.75
  Hydrophobic surface: 540.23  Hydrophilic surface: 88.174
 
 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.