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CHEMDIV-ZINC04094421

 MMsINC code: MMs00925612
Type: Neutral
Formula: C18H17ClN2O2S
SMILES:   Clc1cc(C=2NC(=O)c3c4CCCCc4sc3N=2)c(OCC)cc1
InChI:   InChI=1/C18H17ClN2O2S/c1-2-23-13-8-7-10(19)9-12(13)16-20-17(22)15-11-5-3-4-6-14(11)24-18(15)21-16/h7-9H,2-6H2,1H3,(H,20,21,22)

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Potential Energy
Epot(MMFF94)=59.1222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.865 g/mol  logS: -6.12505  SlogP: 4.50064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169665  Sterimol/B1: 2.32607  Sterimol/B2: 2.93112  Sterimol/B3: 2.98296
  Sterimol/B4: 9.83385  Sterimol/L: 15.988 
 
 Surface and Volume Properties
  Accessible surface: 572.041  Positive charged surface: 340.546  Negative charged surface: 231.495  Volume: 321.5
  Hydrophobic surface: 486.645  Hydrophilic surface: 85.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.