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PUBCHEM-ZINC01959636

 MMsINC code: MMs02834733
Type: Neutral
Formula: C17H14Cl2N2OS
SMILES:   Clc1cc(ccc1Cl)C(=O)Nc1sc2CC(CCc2c1C#N)C
InChI:   InChI=1/C17H14Cl2N2OS/c1-9-2-4-11-12(8-20)17(23-15(11)6-9)21-16(22)10-3-5-13(18)14(19)7-10/h3,5,7,9H,2,4,6H2,1H3,(H,21,22)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=72.2695 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: 0.0129694  Sterimol/B1: 2.80403  Sterimol/B2: 2.9773  Sterimol/B3: 3.09457
  Sterimol/B4: 6.74968  Sterimol/L: 18.6237 
 
 Surface and Volume Properties
  Accessible surface: 579.513  Positive charged surface: 277.853  Negative charged surface: 301.66  Volume: 316.125
  Hydrophobic surface: 461.387  Hydrophilic surface: 118.126
 
 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.