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NCID-ZINC05809811

 MMsINC code: MMs02499575
Type: Neutral
Formula: C16H17ClN2O2S
SMILES:   Clc1ccc(NC(=S)c2ccoc2C)cc1\C=N/OC(C)C
InChI:   InChI=1/C16H17ClN2O2S/c1-10(2)21-18-9-12-8-13(4-5-15(12)17)19-16(22)14-6-7-20-11(14)3/h4-10H,1-3H3,(H,19,22)/b18-9-

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Potential Energy
Epot(MMFF94)=162.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.843 g/mol  logS: -6.12424  SlogP: 4.78792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117792  Sterimol/B1: 2.33672  Sterimol/B2: 4.73207  Sterimol/B3: 4.87498
  Sterimol/B4: 6.58436  Sterimol/L: 14.4249 
 
 Surface and Volume Properties
  Accessible surface: 525.66  Positive charged surface: 272.131  Negative charged surface: 253.529  Volume: 306.375
  Hydrophobic surface: 416.687  Hydrophilic surface: 108.973
 
 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.