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ENAMINE-ZINC01994160

 MMsINC code: MMs01247475
Type: Neutral
Formula: C12H10N4O2S
SMILES:   S(CC(=O)c1oc2c(c1)cccc2)c1nc([nH]n1)N
InChI:   InChI=1/C12H10N4O2S/c13-11-14-12(16-15-11)19-6-8(17)10-5-7-3-1-2-4-9(7)18-10/h1-5H,6H2,(H3,13,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.304 g/mol  logS: -5.62664  SlogP: 2.1081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00268486  Sterimol/B1: 2.3739  Sterimol/B2: 2.3762  Sterimol/B3: 3.78076
  Sterimol/B4: 4.93643  Sterimol/L: 17.5635 
 
 Surface and Volume Properties
  Accessible surface: 498.167  Positive charged surface: 283.64  Negative charged surface: 208.963  Volume: 236.375
  Hydrophobic surface: 255.75  Hydrophilic surface: 242.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.