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CHEMDIV-ZINC06804703

 MMsINC code: MMs01031892
Type: Neutral
Formula: C16H19ClN2OS
SMILES:   Clc1sc2cc(n(c2c1)C)C(=O)NCCC=1CCCCC=1
InChI:   InChI=1/C16H19ClN2OS/c1-19-12-10-15(17)21-14(12)9-13(19)16(20)18-8-7-11-5-3-2-4-6-11/h5,9-10H,2-4,6-8H2,1H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=22.2819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.86 g/mol  logS: -4.50329  SlogP: 4.8727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394991  Sterimol/B1: 1.969  Sterimol/B2: 3.16797  Sterimol/B3: 3.78892
  Sterimol/B4: 6.87621  Sterimol/L: 19.3943 
 
 Surface and Volume Properties
  Accessible surface: 574.965  Positive charged surface: 337.885  Negative charged surface: 237.08  Volume: 300.625
  Hydrophobic surface: 519.048  Hydrophilic surface: 55.917
 
 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.