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CHEMDIV-ZINC05011440

 MMsINC code: MMs00978914
Type: Neutral
Formula: C15H13Cl2N3OS
SMILES:   Clc1cc(Cl)ccc1C1N2C(CCC2)C(=O)N1c1sccn1
InChI:   InChI=1/C15H13Cl2N3OS/c16-9-3-4-10(11(17)8-9)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)=74.482 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: 0.220379  Sterimol/B1: 2.47755  Sterimol/B2: 4.24782  Sterimol/B3: 6.17679
  Sterimol/B4: 7.54881  Sterimol/L: 11.8341 
 
 Surface and Volume Properties
  Accessible surface: 512.087  Positive charged surface: 257.369  Negative charged surface: 254.718  Volume: 290.5
  Hydrophobic surface: 458.849  Hydrophilic surface: 53.238
 
 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.