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CHEMDIV-ZINC06804677

 MMsINC code: MMs01031863
Type: Neutral
Formula: C16H15ClN2OS
SMILES:   Clc1ccc(cc1)CCNC(=O)c1n(c2c(scc2)c1)C
InChI:   InChI=1/C16H15ClN2OS/c1-19-13-7-9-21-15(13)10-14(19)16(20)18-8-6-11-2-4-12(17)5-3-11/h2-5,7,9-10H,6,8H2,1H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=36.3218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.828 g/mol  logS: -4.05405  SlogP: 4.22487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408795  Sterimol/B1: 1.969  Sterimol/B2: 3.53619  Sterimol/B3: 3.82077
  Sterimol/B4: 6.9027  Sterimol/L: 19.2869 
 
 Surface and Volume Properties
  Accessible surface: 563.422  Positive charged surface: 280.291  Negative charged surface: 283.131  Volume: 291.625
  Hydrophobic surface: 519.614  Hydrophilic surface: 43.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.