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OTAVA-ZINC01994145

 MMsINC code: MMs02579470
Type: Neutral
Formula: C12H14N4O2S
SMILES:   S(CC(=O)c1ccc(OCC)cc1)c1nc([nH]n1)N
InChI:   InChI=1/C12H14N4O2S/c1-2-18-9-5-3-8(4-6-9)10(17)7-19-12-14-11(13)15-16-12/h3-6H,2,7H2,1H3,(H3,13,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.336 g/mol  logS: -4.40598  SlogP: 1.7606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00666843  Sterimol/B1: 2.3747  Sterimol/B2: 2.37656  Sterimol/B3: 2.56078
  Sterimol/B4: 6.41824  Sterimol/L: 18.1065 
 
 Surface and Volume Properties
  Accessible surface: 526.904  Positive charged surface: 330.455  Negative charged surface: 196.449  Volume: 250.5
  Hydrophobic surface: 257.681  Hydrophilic surface: 269.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.