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ENAMINE-ZINC03191682

 MMsINC code: MMs01301433
Type: Neutral
Formula: C26H21N5O4S2
SMILES:   s1c2c(nc1-c1cc(NC(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)ccc1O)
cccc2
InChI:   InChI=1/C26H21N5O4S2/c27-13-3-15-31(16-4-14-28)37(34,35)20-10-7-18(8-11-20)25(33)29-19-9-12-23(32)21(17-19)26-30-22-5-1-2-6-24(22)36-26/h1-2,5-12,17,32H,3-4,15-16H2,(H,29,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 531.617 g/mol  logS: -6.79583  SlogP: 4.73927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342392  Sterimol/B1: 3.70524  Sterimol/B2: 4.27528  Sterimol/B3: 5.67253
  Sterimol/B4: 7.72742  Sterimol/L: 23.5532 
 
 Surface and Volume Properties
  Accessible surface: 813.846  Positive charged surface: 430.232  Negative charged surface: 383.614  Volume: 469.75
  Hydrophobic surface: 504.745  Hydrophilic surface: 309.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.