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CHEMBRIDGE-ZINC00619181

 MMsINC code: MMs00635643
Type: Neutral
Formula: C15H15ClN2OS
SMILES:   Clc1cc(C)c(NC(=S)Nc2ccc(OC)cc2)cc1
InChI:   InChI=1/C15H15ClN2OS/c1-10-9-11(16)3-8-14(10)18-15(20)17-12-4-6-13(19-2)7-5-12/h3-9H,1-2H3,(H2,17,18,20)

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Potential Energy
Epot(MMFF94)=123.899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.817 g/mol  logS: -5.41383  SlogP: 4.46592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535775  Sterimol/B1: 2.09543  Sterimol/B2: 3.33709  Sterimol/B3: 4.06674
  Sterimol/B4: 6.62816  Sterimol/L: 17.5919 
 
 Surface and Volume Properties
  Accessible surface: 538.127  Positive charged surface: 300.296  Negative charged surface: 237.831  Volume: 280.625
  Hydrophobic surface: 454.787  Hydrophilic surface: 83.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.