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ENAMINE-ZINC03208378

 MMsINC code: MMs01306785
Type: Neutral
Formula: C20H20N4O5S3
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2)cc1
InChI:   InChI=1/C20H20N4O5S3/c25-19(15-4-3-5-18(14-15)32(28,29)24-11-1-2-12-24)22-16-6-8-17(9-7-16)31(26,27)23-20-21-10-13-30-20/h3-10,13-14H,1-2,11-12H2,(H,21,23)(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.601 g/mol  logS: -4.95402  SlogP: 2.9807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045302  Sterimol/B1: 2.48949  Sterimol/B2: 4.03837  Sterimol/B3: 4.35034
  Sterimol/B4: 8.39084  Sterimol/L: 20.7424 
 
 Surface and Volume Properties
  Accessible surface: 711.55  Positive charged surface: 394.782  Negative charged surface: 316.768  Volume: 407
  Hydrophobic surface: 504.699  Hydrophilic surface: 206.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.