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PUBCHEM-ZINC04762019

 MMsINC code: MMs03167569
Type: Neutral
Formula: C17H19Cl2N3O2S
SMILES:   Clc1cc(cc(Cl)c1)C(=O)N(CCC(C)C)CC(=O)Nc1sccn1
InChI:   InChI=1/C17H19Cl2N3O2S/c1-11(2)3-5-22(10-15(23)21-17-20-4-6-25-17)16(24)12-7-13(18)9-14(19)8-12/h4,6-9,11H,3,5,10H2,1-2H3,(H,20,21,23)

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Potential Energy
Epot(MMFF94)=76.5278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.33 g/mol  logS: -5.92082  SlogP: 4.5769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716251  Sterimol/B1: 3.32028  Sterimol/B2: 3.35909  Sterimol/B3: 3.93717
  Sterimol/B4: 10.4141  Sterimol/L: 14.7255 
 
 Surface and Volume Properties
  Accessible surface: 626.464  Positive charged surface: 316.293  Negative charged surface: 310.172  Volume: 348.625
  Hydrophobic surface: 499.523  Hydrophilic surface: 126.941
 
 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.