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CHEMBRIDGE-ZINC00433992

 MMsINC code: MMs00613763
Type: Neutral
Formula: C15H12Cl2N2OS
SMILES:   Clc1cc(Cl)ccc1C(=O)Nc1sc(C)c(CC)c1C#N
InChI:   InChI=1/C15H12Cl2N2OS/c1-3-10-8(2)21-15(12(10)7-18)19-14(20)11-5-4-9(16)6-13(11)17/h4-6H,3H2,1-2H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=71.1873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.246 g/mol  logS: -6.12847  SlogP: 5.04967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210848  Sterimol/B1: 2.06813  Sterimol/B2: 3.63615  Sterimol/B3: 4.03306
  Sterimol/B4: 6.22565  Sterimol/L: 16.6895 
 
 Surface and Volume Properties
  Accessible surface: 549.251  Positive charged surface: 236.092  Negative charged surface: 313.159  Volume: 289.375
  Hydrophobic surface: 441.304  Hydrophilic surface: 107.947
 
 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.