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ENAMINE-ZINC03446274

 MMsINC code: MMs01447617
Type: Neutral
Formula: C25H24N4O3S3
SMILES:   s1c2cc(NC(=O)c3cc(S(=O)(=O)N4CCN(CC4)c4ccccc4)ccc3)ccc2nc1SC
InChI:   InChI=1/C25H24N4O3S3/c1-33-25-27-22-11-10-19(17-23(22)34-25)26-24(30)18-6-5-9-21(16-18)35(31,32)29-14-12-28(13-15-29)20-7-3-2-4-8-20/h2-11,16-17H,12-15H2,1H3,(H,26,30)

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Potential Energy
Epot(MMFF94)=164.176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 524.69 g/mol  logS: -7.44727  SlogP: 4.7814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348143  Sterimol/B1: 2.47868  Sterimol/B2: 3.44397  Sterimol/B3: 4.93616
  Sterimol/B4: 9.63535  Sterimol/L: 24.1475 
 
 Surface and Volume Properties
  Accessible surface: 806.271  Positive charged surface: 431.284  Negative charged surface: 374.987  Volume: 461.75
  Hydrophobic surface: 636.513  Hydrophilic surface: 169.758
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.