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ENAMINE-ZINC03213160

 MMsINC code: MMs01308339
Type: Neutral
Formula: C29H25N5O6S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)c2cc(nc3c2cccc3)-c2cc(OC)c(O
C)c(OC)c2)cc1
InChI:   InChI=1/C29H25N5O6S/c1-38-25-15-18(16-26(39-2)27(25)40-3)24-17-22(21-7-4-5-8-23(21)33-24)28(35)32-19-9-11-20(12-10-19)41(36,37)34-29-30-13-6-14-31-29/h4-17H,1-3H3,(H,32,35)(H,30,31,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 571.614 g/mol  logS: -7.65617  SlogP: 4.7707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246049  Sterimol/B1: 3.01227  Sterimol/B2: 4.50234  Sterimol/B3: 6.60838
  Sterimol/B4: 8.53532  Sterimol/L: 20.4671 
 
 Surface and Volume Properties
  Accessible surface: 875.841  Positive charged surface: 577.721  Negative charged surface: 285.904  Volume: 506.375
  Hydrophobic surface: 695.875  Hydrophilic surface: 179.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.