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IBS-ZINC00537011

 MMsINC code: MMs01749830
Type: Neutral
Formula: C15H13ClN4O2S
SMILES:   ClCc1nc(ncc1C(OCC)=O)Nc1sc2c(n1)cccc2
InChI:   InChI=1/C15H13ClN4O2S/c1-2-22-13(21)9-8-17-14(18-11(9)7-16)20-15-19-10-5-3-4-6-12(10)23-15/h3-6,8H,2,7H2,1H3,(H,17,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.814 g/mol  logS: -5.39735  SlogP: 4.0118  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00906109  Sterimol/B1: 1.969  Sterimol/B2: 2.41409  Sterimol/B3: 3.701
  Sterimol/B4: 8.4843  Sterimol/L: 17.48 
 
 Surface and Volume Properties
  Accessible surface: 585.476  Positive charged surface: 355.238  Negative charged surface: 230.239  Volume: 300
  Hydrophobic surface: 376.299  Hydrophilic surface: 209.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.