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IFLAB-ZINC04486147

 MMsINC code: MMs02053976
Type: Neutral
Formula: C12H8N4O2S
SMILES:   S\1C=2N(N=C(C)C(=O)N=2)C(=O)/C/1=C/c1cccnc1
InChI:   InChI=1/C12H8N4O2S/c1-7-10(17)14-12-16(15-7)11(18)9(19-12)5-8-3-2-4-13-6-8/h2-6H,1H3/b9-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.288 g/mol  logS: -2.90285  SlogP: 1.27  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313576  Sterimol/B1: 2.41085  Sterimol/B2: 2.53156  Sterimol/B3: 3.2106
  Sterimol/B4: 6.60526  Sterimol/L: 13.8429 
 
 Surface and Volume Properties
  Accessible surface: 456.911  Positive charged surface: 258.107  Negative charged surface: 198.804  Volume: 229.125
  Hydrophobic surface: 273.03  Hydrophilic surface: 183.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.