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ENAMINE-ZINC03281376

 MMsINC code: MMs01348095
Type: Neutral
Formula: C18H16N4O3S3
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2C)cc1
InChI:   InChI=1/C18H16N4O3S3/c1-12-4-2-3-5-15(12)16(23)21-17(26)20-13-6-8-14(9-7-13)28(24,25)22-18-19-10-11-27-18/h2-11H,1H3,(H,19,22)(H2,20,21,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.549 g/mol  logS: -6.42549  SlogP: 3.37912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024189  Sterimol/B1: 3.18223  Sterimol/B2: 3.22148  Sterimol/B3: 3.33304
  Sterimol/B4: 6.84748  Sterimol/L: 19.3398 
 
 Surface and Volume Properties
  Accessible surface: 649.334  Positive charged surface: 341.485  Negative charged surface: 307.849  Volume: 359.625
  Hydrophobic surface: 438.381  Hydrophilic surface: 210.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.