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OTAVA-ZINC00150474

 MMsINC code: MMs02554819
Type: Neutral
Formula: C12H12N4O2S
SMILES:   Sc1nnc(n1\N=C\c1ccccc1C(OC)=O)C
InChI:   InChI=1/C12H12N4O2S/c1-8-14-15-12(19)16(8)13-7-9-5-3-4-6-10(9)11(17)18-2/h3-7H,1-2H3,(H,15,19)/b13-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.32 g/mol  logS: -3.87827  SlogP: 1.54402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184363  Sterimol/B1: 2.05826  Sterimol/B2: 4.34196  Sterimol/B3: 6.43579
  Sterimol/B4: 7.36172  Sterimol/L: 12.1707 
 
 Surface and Volume Properties
  Accessible surface: 504.175  Positive charged surface: 293.324  Negative charged surface: 210.851  Volume: 249.25
  Hydrophobic surface: 359.462  Hydrophilic surface: 144.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.