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ENAMINE-ZINC03347300

 MMsINC code: MMs01387181
Type: Neutral
Formula: C18H14N4O3S3
SMILES:   s1c2cc(ccc2nc1NC(=O)c1cc2SC=3N(CCS(=O)(=O)N=3)c2cc1)C
InChI:   InChI=1/C18H14N4O3S3/c1-10-2-4-12-14(8-10)26-17(19-12)20-16(23)11-3-5-13-15(9-11)27-18-21-28(24,25)7-6-22(13)18/h2-5,8-9H,6-7H2,1H3,(H,19,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.533 g/mol  logS: -6.30893  SlogP: 3.46852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00678065  Sterimol/B1: 3.09065  Sterimol/B2: 3.36423  Sterimol/B3: 3.77034
  Sterimol/B4: 5.17363  Sterimol/L: 21.8617 
 
 Surface and Volume Properties
  Accessible surface: 641.585  Positive charged surface: 300.289  Negative charged surface: 341.296  Volume: 348.375
  Hydrophobic surface: 417.764  Hydrophilic surface: 223.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.