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ENAMINE-ZINC03142896

 MMsINC code: MMs01291236
Type: Neutral
Formula: C29H27N6O3S+
SMILES:   S(=O)(=O)(Nc1nc2c(nc1-[n+]1ccc(cc1)-c1ccc(N(C)C)cc1)cccc2)c1
ccc(NC(=O)C)cc1
InChI:   InChI=1/C29H26N6O3S/c1-20(36)30-23-10-14-25(15-11-23)39(37,38)33-28-29(32-27-7-5-4-6-26(27)31-28)35-18-16-22(17-19-35)21-8-12-24(13-9-21)34(2)3/h4-19H,1-3H3,(H-,30,31,33,36)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 539.64 g/mol  logS: -5.96702  SlogP: 4.3987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476248  Sterimol/B1: 2.53227  Sterimol/B2: 2.54478  Sterimol/B3: 6.96266
  Sterimol/B4: 12.45  Sterimol/L: 21.5714 
 
 Surface and Volume Properties
  Accessible surface: 832.94  Positive charged surface: 504.696  Negative charged surface: 316.289  Volume: 495.375
  Hydrophobic surface: 658.177  Hydrophilic surface: 174.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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.