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PUBCHEM-ZINC04405757

 MMsINC code: MMs03119345
Type: Neutral
Formula: C16H17Cl2N3O2S
SMILES:   Clc1cc(cc(Cl)c1)C(=O)N(C(C)(C)C)CC(=O)Nc1sccn1
InChI:   InChI=1/C16H17Cl2N3O2S/c1-16(2,3)21(9-13(22)20-15-19-4-5-24-15)14(23)10-6-11(17)8-12(18)7-10/h4-8H,9H2,1-3H3,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=173.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.303 g/mol  logS: -5.34303  SlogP: 4.3293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134868  Sterimol/B1: 2.28131  Sterimol/B2: 2.64721  Sterimol/B3: 4.90964
  Sterimol/B4: 9.57887  Sterimol/L: 14.5865 
 
 Surface and Volume Properties
  Accessible surface: 572.264  Positive charged surface: 272.984  Negative charged surface: 299.28  Volume: 325.75
  Hydrophobic surface: 460.171  Hydrophilic surface: 112.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.