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MAYBRIDGE-ZINC00121489

 MMsINC code: MMs02135382
Type: Neutral
Formula: C10H10N4O2S2
SMILES:   s1cc(nc1-c1nc(sc1)C)C(=O)NNC(=O)C
InChI:   InChI=1/C10H10N4O2S2/c1-5(15)13-14-9(16)7-3-18-10(12-7)8-4-17-6(2)11-8/h3-4H,1-2H3,(H,13,15)(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.348 g/mol  logS: -2.36179  SlogP: 1.35592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00819313  Sterimol/B1: 1.969  Sterimol/B2: 2.3768  Sterimol/B3: 2.5119
  Sterimol/B4: 8.39195  Sterimol/L: 15.0677 
 
 Surface and Volume Properties
  Accessible surface: 494.581  Positive charged surface: 235.272  Negative charged surface: 259.309  Volume: 235.125
  Hydrophobic surface: 348.592  Hydrophilic surface: 145.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.