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CHEMDIV-ZINC05185860

 MMsINC code: MMs00994642
Type: Neutral
Formula: C17H14Cl2N2OS
SMILES:   Clc1cc(cc(Cl)c1)C(=O)Nc1sc2c(CC(CC2)C)c1C#N
InChI:   InChI=1/C17H14Cl2N2OS/c1-9-2-3-15-13(4-9)14(8-20)17(23-15)21-16(22)10-5-11(18)7-12(19)6-10/h5-7,9H,2-4H2,1H3,(H,21,22)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=61.0886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.284 g/mol  logS: -6.74342  SlogP: 5.30362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130864  Sterimol/B1: 2.78982  Sterimol/B2: 3.10845  Sterimol/B3: 4.52563
  Sterimol/B4: 5.16199  Sterimol/L: 17.6734 
 
 Surface and Volume Properties
  Accessible surface: 581.306  Positive charged surface: 270.184  Negative charged surface: 311.122  Volume: 317.25
  Hydrophobic surface: 463.187  Hydrophilic surface: 118.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.