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NCID-ZINC01704476

 MMsINC code: MMs02333273
Type: Neutral
Formula: C11H15N5O2S
SMILES:   S(CCC)c1ncnc2n(cnc12)COC(=O)NC
InChI:   InChI=1/C11H15N5O2S/c1-3-4-19-10-8-9(13-5-14-10)16(6-15-8)7-18-11(17)12-2/h5-6H,3-4,7H2,1-2H3,(H,12,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.57371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.34 g/mol  logS: -3.18248  SlogP: 1.9083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00935193  Sterimol/B1: 2.37558  Sterimol/B2: 2.37709  Sterimol/B3: 3.45966
  Sterimol/B4: 4.86101  Sterimol/L: 19.3424 
 
 Surface and Volume Properties
  Accessible surface: 531.377  Positive charged surface: 412.887  Negative charged surface: 118.49  Volume: 255.5
  Hydrophobic surface: 322.712  Hydrophilic surface: 208.665
 
 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.