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NCID-ZINC01632142

 MMsINC code: MMs02276830
Type: Neutral
Formula: C18H19ClN2O2S
SMILES:   Clc1ccc(NC(=S)c2ccoc2C)cc1\C=N\OC1CCCC1
InChI:   InChI=1/C18H19ClN2O2S/c1-12-16(8-9-22-12)18(24)21-14-6-7-17(19)13(10-14)11-20-23-15-4-2-3-5-15/h6-11,15H,2-5H2,1H3,(H,21,24)/b20-11+

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Potential Energy
Epot(MMFF94)=135.911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.881 g/mol  logS: -6.42574  SlogP: 5.32212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300156  Sterimol/B1: 2.14663  Sterimol/B2: 2.6199  Sterimol/B3: 4.13619
  Sterimol/B4: 8.21992  Sterimol/L: 19.1379 
 
 Surface and Volume Properties
  Accessible surface: 624.815  Positive charged surface: 356.048  Negative charged surface: 268.766  Volume: 333.25
  Hydrophobic surface: 530.185  Hydrophilic surface: 94.63
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.