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ENAMINE-ZINC03269391

 MMsINC code: MMs01341536
Type: Neutral
Formula: C17H14N4O2S2
SMILES:   s1cccc1\C=N\N1/C(/SC=C1c1cc2NC(=O)COc2cc1)=N/C
InChI:   InChI=1/C17H14N4O2S2/c1-18-17-21(19-8-12-3-2-6-24-12)14(10-25-17)11-4-5-15-13(7-11)20-16(22)9-23-15/h2-8,10H,9H2,1H3,(H,20,22)/b18-17-,19-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.457 g/mol  logS: -4.674  SlogP: 3.4461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465932  Sterimol/B1: 2.88581  Sterimol/B2: 3.02797  Sterimol/B3: 3.96156
  Sterimol/B4: 9.98912  Sterimol/L: 15.4222 
 
 Surface and Volume Properties
  Accessible surface: 600.536  Positive charged surface: 349.505  Negative charged surface: 251.032  Volume: 321.75
  Hydrophobic surface: 444.696  Hydrophilic surface: 155.84
 
 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.