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ENAMINE-ZINC04947662

 MMsINC code: MMs01568513
Type: Neutral
Formula: C17H17N5O3S
SMILES:   S(CC(=O)NNC(=O)c1ccccc1)c1nnc(n1C)-c1ccoc1C
InChI:   InChI=1/C17H17N5O3S/c1-11-13(8-9-25-11)15-19-21-17(22(15)2)26-10-14(23)18-20-16(24)12-6-4-3-5-7-12/h3-9H,10H2,1-2H3,(H,18,23)(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.421 g/mol  logS: -6.32319  SlogP: 2.29602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011989  Sterimol/B1: 2.22766  Sterimol/B2: 2.30581  Sterimol/B3: 3.95185
  Sterimol/B4: 6.55846  Sterimol/L: 22.0216 
 
 Surface and Volume Properties
  Accessible surface: 645.211  Positive charged surface: 352.892  Negative charged surface: 292.319  Volume: 334.5
  Hydrophobic surface: 460.445  Hydrophilic surface: 184.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.