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ENAMINE-ZINC03269476

 MMsINC code: MMs01341577
Type: Neutral
Formula: C14H15N5O2S
SMILES:   S(Cc1c(noc1C)C)c1nnnn1-c1ccc(OC)cc1
InChI:   InChI=1/C14H15N5O2S/c1-9-13(10(2)21-16-9)8-22-14-15-17-18-19(14)11-4-6-12(20-3)7-5-11/h4-7H,8H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.373 g/mol  logS: -3.76788  SlogP: 2.83444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1505  Sterimol/B1: 2.05903  Sterimol/B2: 2.89174  Sterimol/B3: 6.89429
  Sterimol/B4: 7.37274  Sterimol/L: 14.1497 
 
 Surface and Volume Properties
  Accessible surface: 550.16  Positive charged surface: 294.09  Negative charged surface: 222.883  Volume: 285.375
  Hydrophobic surface: 446.043  Hydrophilic surface: 104.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.