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ASINEX-ZINC04942031

 MMsINC code: MMs00406813
Type: Neutral
Formula: C13H14Cl2N4OS
SMILES:   Clc1cc(Cl)ccc1-c1nnc(SCC(=O)NC)n1CC
InChI:   InChI=1/C13H14Cl2N4OS/c1-3-19-12(9-5-4-8(14)6-10(9)15)17-18-13(19)21-7-11(20)16-2/h4-6H,3,7H2,1-2H3,(H,16,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.254 g/mol  logS: -6.15455  SlogP: 3.3763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458889  Sterimol/B1: 2.53411  Sterimol/B2: 2.55147  Sterimol/B3: 4.61093
  Sterimol/B4: 6.80946  Sterimol/L: 18.8654 
 
 Surface and Volume Properties
  Accessible surface: 562.99  Positive charged surface: 296.358  Negative charged surface: 266.632  Volume: 293.5
  Hydrophobic surface: 422.072  Hydrophilic surface: 140.918
 
 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.