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NCID-ZINC01593012

 MMsINC code: MMs02247334
Type: Neutral
Formula: C8H10N4O2S
SMILES:   S=C1NC2=C(NC(=O)NC2=O)N1C(C)C
InChI:   InChI=1/C8H10N4O2S/c1-3(2)12-5-4(9-8(12)15)6(13)11-7(14)10-5/h3H,1-2H3,(H,9,15)(H2,10,11,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.9291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.26 g/mol  logS: -2.998  SlogP: -0.4066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124353  Sterimol/B1: 2.37445  Sterimol/B2: 3.93713  Sterimol/B3: 4.87477
  Sterimol/B4: 5.25953  Sterimol/L: 10.6687 
 
 Surface and Volume Properties
  Accessible surface: 390.301  Positive charged surface: 218.323  Negative charged surface: 171.978  Volume: 186.625
  Hydrophobic surface: 104.371  Hydrophilic surface: 285.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.