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PUBCHEM-ZINC02747100

 MMsINC code: MMs02915693
Type: Neutral
Formula: C20H20ClNOS
SMILES:   Clc1c2c(sc1C(=O)Nc1c(cccc1CC)CC)cc(cc2)C
InChI:   InChI=1/C20H20ClNOS/c1-4-13-7-6-8-14(5-2)18(13)22-20(23)19-17(21)15-10-9-12(3)11-16(15)24-19/h6-11H,4-5H2,1-3H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=88.2127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.905 g/mol  logS: -7.56781  SlogP: 6.24016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639853  Sterimol/B1: 2.38475  Sterimol/B2: 2.69749  Sterimol/B3: 5.09962
  Sterimol/B4: 9.10814  Sterimol/L: 17.2682 
 
 Surface and Volume Properties
  Accessible surface: 602.664  Positive charged surface: 315.991  Negative charged surface: 281.538  Volume: 339.5
  Hydrophobic surface: 545.051  Hydrophilic surface: 57.613
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.