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ENAMINE-ZINC02640065

 MMsINC code: MMs01268507
Type: Tautomer
Formula: C25H28N4O3S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)c2c3c(nc4c2cccc4)CCN(C3)CC)cc1
InChI:   InChI=1/C25H28N4O3S/c1-2-28-16-13-23-21(17-28)24(20-7-3-4-8-22(20)27-23)25(30)26-18-9-11-19(12-10-18)33(31,32)29-14-5-6-15-29/h3-4,7-12H,2,5-6,13-17H2,1H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.59 g/mol  logS: -4.9448  SlogP: 3.91597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446712  Sterimol/B1: 2.53723  Sterimol/B2: 3.23402  Sterimol/B3: 4.86705
  Sterimol/B4: 12.0411  Sterimol/L: 18.5826 
 
 Surface and Volume Properties
  Accessible surface: 745.46  Positive charged surface: 483.451  Negative charged surface: 257.673  Volume: 430.25
  Hydrophobic surface: 611.147  Hydrophilic surface: 134.313
 
 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: 0
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Parent related molecule:


MMs01268506
ENAMINE-ZINC02640065