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PUBCHEM-ZINC05884972

 MMsINC code: MMs03428398
Type: Neutral
Formula: C15H16Cl2N2OS
SMILES:   Clc1cccc(Cl)c1CC=1N=C(SC(CC)C)NC(=O)C=1
InChI:   InChI=1/C15H16Cl2N2OS/c1-3-9(2)21-15-18-10(8-14(20)19-15)7-11-12(16)5-4-6-13(11)17/h4-6,8-9H,3,7H2,1-2H3,(H,18,19,20)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=25.0762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.278 g/mol  logS: -6.16738  SlogP: 4.43727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160725  Sterimol/B1: 2.17709  Sterimol/B2: 3.77989  Sterimol/B3: 5.1758
  Sterimol/B4: 7.48764  Sterimol/L: 13.3634 
 
 Surface and Volume Properties
  Accessible surface: 524.329  Positive charged surface: 270.704  Negative charged surface: 253.626  Volume: 302.25
  Hydrophobic surface: 375.153  Hydrophilic surface: 149.176
 
 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.