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CHEMBRIDGE-ZINC04704080

 MMsINC code: MMs00778995
Type: Neutral
Formula: C15H16N4O2S
SMILES:   s1c2c(nc1N1CCN(CC1)C1CC(=O)NC1=O)cccc2
InChI:   InChI=1/C15H16N4O2S/c20-13-9-11(14(21)17-13)18-5-7-19(8-6-18)15-16-10-3-1-2-4-12(10)22-15/h1-4,11H,5-9H2,(H,17,20,21)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.385 g/mol  logS: -3.23651  SlogP: 0.8334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476  Sterimol/B1: 2.81681  Sterimol/B2: 3.49524  Sterimol/B3: 3.81262
  Sterimol/B4: 5.37934  Sterimol/L: 16.592 
 
 Surface and Volume Properties
  Accessible surface: 523.442  Positive charged surface: 319.479  Negative charged surface: 203.963  Volume: 281.625
  Hydrophobic surface: 362.201  Hydrophilic surface: 161.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.