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ASINEX-ZINC00180660

 MMsINC code: MMs00086079
Type: Neutral
Formula: C9H12N4O2S
SMILES:   S(CC)c1nc2N(C)C(=O)NC(=O)c2n1C
InChI:   InChI=1/C9H12N4O2S/c1-4-16-9-10-6-5(12(9)2)7(14)11-8(15)13(6)3/h4H2,1-3H3,(H,11,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-27.7725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.287 g/mol  logS: -2.74467  SlogP: 1.1909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267444  Sterimol/B1: 2.50638  Sterimol/B2: 2.51667  Sterimol/B3: 4.17082
  Sterimol/B4: 5.67823  Sterimol/L: 12.6976 
 
 Surface and Volume Properties
  Accessible surface: 435.336  Positive charged surface: 314.257  Negative charged surface: 121.079  Volume: 212.5
  Hydrophobic surface: 238.017  Hydrophilic surface: 197.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.