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ENAMINE-ZINC01088544

 MMsINC code: MMs01237982
Type: Neutral
Formula: C27H24N5O2S+
SMILES:   S(=O)(=O)(Nc1nc2c(nc1-[n+]1ccc(cc1)-c1ccc(N(C)C)cc1)cccc2)c1
ccccc1
InChI:   InChI=1/C27H24N5O2S/c1-31(2)22-14-12-20(13-15-22)21-16-18-32(19-17-21)27-26(28-24-10-6-7-11-25(24)29-27)30-35(33,34)23-8-4-3-5-9-23/h3-19H,1-2H3,(H,28,30)/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.588 g/mol  logS: -5.75757  SlogP: 4.4403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342289  Sterimol/B1: 3.3152  Sterimol/B2: 5.0123  Sterimol/B3: 5.10251
  Sterimol/B4: 7.85583  Sterimol/L: 20.0799 
 
 Surface and Volume Properties
  Accessible surface: 747.846  Positive charged surface: 447.294  Negative charged surface: 290.505  Volume: 449.125
  Hydrophobic surface: 620.939  Hydrophilic surface: 126.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.