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PUBCHEM-ZINC00570367

 MMsINC code: MMs02706416
Type: Neutral
Formula: C18H17ClN2OS
SMILES:   Clc1cc(ccc1C(=O)Nc1sc2CC(CCc2c1C#N)C)C
InChI:   InChI=1/C18H17ClN2OS/c1-10-4-6-13(15(19)7-10)17(22)21-18-14(9-20)12-5-3-11(2)8-16(12)23-18/h4,6-7,11H,3,5,8H2,1-2H3,(H,21,22)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=80.8012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.866 g/mol  logS: -6.48305  SlogP: 4.95864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119012  Sterimol/B1: 2.91191  Sterimol/B2: 2.98629  Sterimol/B3: 5.3362
  Sterimol/B4: 5.53607  Sterimol/L: 18.3175 
 
 Surface and Volume Properties
  Accessible surface: 577.115  Positive charged surface: 322.568  Negative charged surface: 254.547  Volume: 317.625
  Hydrophobic surface: 467.907  Hydrophilic surface: 109.208
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.