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CHEMDIV-ZINC05011428

 MMsINC code: MMs00978908
Type: Neutral
Formula: C15H13Cl2N3OS
SMILES:   Clc1cc(ccc1Cl)C1N2C(CCC2)C(=O)N1c1sccn1
InChI:   InChI=1/C15H13Cl2N3OS/c16-10-4-3-9(8-11(10)17)13-19-6-1-2-12(19)14(21)20(13)15-18-5-7-22-15/h3-5,7-8,12-13H,1-2,6H2/t12-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=81.7225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.261 g/mol  logS: -4.66867  SlogP: 4.0552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225801  Sterimol/B1: 2.50945  Sterimol/B2: 3.76964  Sterimol/B3: 6.3168
  Sterimol/B4: 8.01878  Sterimol/L: 11.7695 
 
 Surface and Volume Properties
  Accessible surface: 514.669  Positive charged surface: 265.155  Negative charged surface: 249.514  Volume: 291.125
  Hydrophobic surface: 458.164  Hydrophilic surface: 56.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.