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PUBCHEM-ZINC06024862

 MMsINC code: MMs03499880
Type: Neutral
Formula: C15H14ClN5O3S
SMILES:   Clc1cc(NC(=O)CSc2ncnc3[nH]cnc23)c(OC)cc1OC
InChI:   InChI=1/C15H14ClN5O3S/c1-23-10-4-11(24-2)9(3-8(10)16)21-12(22)5-25-15-13-14(18-6-17-13)19-7-20-15/h3-4,6-7H,5H2,1-2H3,(H,21,22)(H,17,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.828 g/mol  logS: -5.63608  SlogP: 2.7543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115702  Sterimol/B1: 2.37819  Sterimol/B2: 2.53784  Sterimol/B3: 3.21161
  Sterimol/B4: 8.549  Sterimol/L: 19.435 
 
 Surface and Volume Properties
  Accessible surface: 616.607  Positive charged surface: 439.406  Negative charged surface: 177.201  Volume: 317.125
  Hydrophobic surface: 417.213  Hydrophilic surface: 199.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.