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OAKWOOD-ZINC04290620

 MMsINC code: MMs02551194
Type: Neutral
Formula: C11H12N4O2S
SMILES:   s1cc(nc1Nc1ncccn1)CC(OCC)=O
InChI:   InChI=1/C11H12N4O2S/c1-2-17-9(16)6-8-7-18-11(14-8)15-10-12-4-3-5-13-10/h3-5,7H,2,6H2,1H3,(H,12,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.2651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.309 g/mol  logS: -2.9045  SlogP: 1.78227  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0245684  Sterimol/B1: 2.8068  Sterimol/B2: 2.99829  Sterimol/B3: 3.51235
  Sterimol/B4: 5.63473  Sterimol/L: 16.9313 
 
 Surface and Volume Properties
  Accessible surface: 496.039  Positive charged surface: 351.693  Negative charged surface: 144.346  Volume: 233.625
  Hydrophobic surface: 360.405  Hydrophilic surface: 135.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.