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CHEMDIV-ZINC05185861

 MMsINC code: MMs00994643
Type: Neutral
Formula: C17H14Cl2N2OS
SMILES:   Clc1cc(Cl)ccc1C(=O)Nc1sc2c(CC(CC2)C)c1C#N
InChI:   InChI=1/C17H14Cl2N2OS/c1-9-2-5-15-12(6-9)13(8-20)17(23-15)21-16(22)11-4-3-10(18)7-14(11)19/h3-4,7,9H,2,5-6H2,1H3,(H,21,22)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=76.0575 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: 0.0130916  Sterimol/B1: 2.79126  Sterimol/B2: 3.10571  Sterimol/B3: 4.53185
  Sterimol/B4: 5.88928  Sterimol/L: 18.5503 
 
 Surface and Volume Properties
  Accessible surface: 574.583  Positive charged surface: 278.276  Negative charged surface: 296.307  Volume: 314.25
  Hydrophobic surface: 464.417  Hydrophilic surface: 110.166
 
 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.