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ASINEX-ZINC00386047

 MMsINC code: MMs00128021
Type: Neutral
Formula: C15H12ClN3O3S
SMILES:   Clc1ccc(NC(=O)CCSc2oc(nn2)-c2occc2)cc1
InChI:   InChI=1/C15H12ClN3O3S/c16-10-3-5-11(6-4-10)17-13(20)7-9-23-15-19-18-14(22-15)12-2-1-8-21-12/h1-6,8H,7,9H2,(H,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.798 g/mol  logS: -7.15514  SlogP: 4.1039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00931854  Sterimol/B1: 2.56933  Sterimol/B2: 2.91759  Sterimol/B3: 3.4834
  Sterimol/B4: 5.25243  Sterimol/L: 21.0802 
 
 Surface and Volume Properties
  Accessible surface: 597.095  Positive charged surface: 268.084  Negative charged surface: 329.011  Volume: 297.5
  Hydrophobic surface: 431.329  Hydrophilic surface: 165.766
 
 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.