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NCID-ZINC05824111

 MMsINC code: MMs02503207
Type: Neutral
Formula: C16H15ClN2O2S
SMILES:   Clc1ccc(NC(=S)c2ccoc2C)cc1\C=N/OCC=C
InChI:   InChI=1/C16H15ClN2O2S/c1-3-7-21-18-10-12-9-13(4-5-15(12)17)19-16(22)14-6-8-20-11(14)2/h3-6,8-10H,1,7H2,2H3,(H,19,22)/b18-10-

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Potential Energy
Epot(MMFF94)=168.224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.827 g/mol  logS: -5.96605  SlogP: 4.56552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669928  Sterimol/B1: 2.41472  Sterimol/B2: 4.11115  Sterimol/B3: 5.33303
  Sterimol/B4: 5.80059  Sterimol/L: 14.2033 
 
 Surface and Volume Properties
  Accessible surface: 514.734  Positive charged surface: 249.336  Negative charged surface: 265.398  Volume: 302
  Hydrophobic surface: 381.008  Hydrophilic surface: 133.726
 
 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.