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NCID-ZINC05808736

 MMsINC code: MMs02498759
Type: Neutral
Formula: C14H13ClN2O2S
SMILES:   Clc1ccc(NC(=S)c2ccoc2C)cc1\C=N/OC
InChI:   InChI=1/C14H13ClN2O2S/c1-9-12(5-6-19-9)14(20)17-11-3-4-13(15)10(7-11)8-16-18-2/h3-8H,1-2H3,(H,17,20)/b16-8-

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Potential Energy
Epot(MMFF94)=149.495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.789 g/mol  logS: -5.46982  SlogP: 4.00932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543815  Sterimol/B1: 2.3947  Sterimol/B2: 3.76466  Sterimol/B3: 3.95519
  Sterimol/B4: 6.6563  Sterimol/L: 14.4861 
 
 Surface and Volume Properties
  Accessible surface: 500.722  Positive charged surface: 261.761  Negative charged surface: 238.961  Volume: 272.625
  Hydrophobic surface: 413.068  Hydrophilic surface: 87.654
 
 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.