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ENAMINE-ZINC06939633

 MMsINC code: MMs01714597
Type: Neutral
Formula: C15H14N4O3S
SMILES:   s1c2cc(ccc2nc1NC(=O)CN1C=CC(=O)NC1=O)CC
InChI:   InChI=1/C15H14N4O3S/c1-2-9-3-4-10-11(7-9)23-14(16-10)17-13(21)8-19-6-5-12(20)18-15(19)22/h3-7H,2,8H2,1H3,(H,16,17,21)(H,18,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.368 g/mol  logS: -4.57948  SlogP: 1.86267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428671  Sterimol/B1: 3.11225  Sterimol/B2: 3.85495  Sterimol/B3: 4.48294
  Sterimol/B4: 5.22223  Sterimol/L: 17.9643 
 
 Surface and Volume Properties
  Accessible surface: 570.732  Positive charged surface: 321.043  Negative charged surface: 249.689  Volume: 285.5
  Hydrophobic surface: 349.183  Hydrophilic surface: 221.549
 
 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.