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ASINEX-ZINC00034135

 MMsINC code: MMs00060842
Type: Neutral
Formula: C15H14ClN3O2S
SMILES:   Clc1cccc(N2CC(CC2=O)C(=O)Nc2sccn2)c1C
InChI:   InChI=1/C15H14ClN3O2S/c1-9-11(16)3-2-4-12(9)19-8-10(7-13(19)20)14(21)18-15-17-5-6-22-15/h2-6,10H,7-8H2,1H3,(H,17,18,21)/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.815 g/mol  logS: -3.63078  SlogP: 3.09652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04985  Sterimol/B1: 3.04358  Sterimol/B2: 3.07395  Sterimol/B3: 4.26015
  Sterimol/B4: 6.71158  Sterimol/L: 17.0676 
 
 Surface and Volume Properties
  Accessible surface: 534.263  Positive charged surface: 283.396  Negative charged surface: 250.867  Volume: 293.375
  Hydrophobic surface: 441.034  Hydrophilic surface: 93.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.