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ENAMINE-ZINC03412632

 MMsINC code: MMs01426774
Type: Neutral
Formula: C17H13Cl2N3OS2
SMILES:   Clc1ccc(cc1)-c1nnc(SCC(=O)c2sc(Cl)cc2)n1CC=C
InChI:   InChI=1/C17H13Cl2N3OS2/c1-2-9-22-16(11-3-5-12(18)6-4-11)20-21-17(22)24-10-13(23)14-7-8-15(19)25-14/h2-8H,1,9-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.349 g/mol  logS: -8.36818  SlogP: 5.7408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154651  Sterimol/B1: 2.097  Sterimol/B2: 2.36638  Sterimol/B3: 3.46388
  Sterimol/B4: 8.70336  Sterimol/L: 20.221 
 
 Surface and Volume Properties
  Accessible surface: 635.42  Positive charged surface: 240.873  Negative charged surface: 394.546  Volume: 345.375
  Hydrophobic surface: 488.511  Hydrophilic surface: 146.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.