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MAYBRIDGE-ZINC00096184

 MMsINC code: MMs02131003
Type: Neutral
Formula: C10H12N4O2S
SMILES:   S(=O)(=O)(\C(=C/Nc1ncccn1)\C#N)C(C)C
InChI:   InChI=1/C10H12N4O2S/c1-8(2)17(15,16)9(6-11)7-14-10-12-4-3-5-13-10/h3-5,7-8H,1-2H3,(H,12,13,14)/b9-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.5633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.298 g/mol  logS: -2.16702  SlogP: 1.07668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728558  Sterimol/B1: 3.22802  Sterimol/B2: 3.8712  Sterimol/B3: 3.90981
  Sterimol/B4: 6.19348  Sterimol/L: 14.23 
 
 Surface and Volume Properties
  Accessible surface: 461.455  Positive charged surface: 271.844  Negative charged surface: 189.61  Volume: 224
  Hydrophobic surface: 259.329  Hydrophilic surface: 202.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.