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CHEMBRIDGE-ZINC01058688

 MMsINC code: MMs00655464
Type: Neutral
Formula: C11H15N5O2S
SMILES:   S(CC(OC)=O)C1=NN1c1nc(nc(C)c1CC)N
InChI:   InChI=1/C11H15N5O2S/c1-4-7-6(2)13-10(12)14-9(7)16-11(15-16)19-5-8(17)18-3/h4-5H2,1-3H3,(H2,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.34 g/mol  logS: -3.81834  SlogP: 0.92679  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0217111  Sterimol/B1: 2.075  Sterimol/B2: 2.56257  Sterimol/B3: 3.78374
  Sterimol/B4: 8.16251  Sterimol/L: 17.3408 
 
 Surface and Volume Properties
  Accessible surface: 526.049  Positive charged surface: 359.529  Negative charged surface: 166.52  Volume: 257.25
  Hydrophobic surface: 281.798  Hydrophilic surface: 244.251
 
 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.