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ENAMINE-ZINC03466585

 MMsINC code: MMs01459860
Type: Neutral
Formula: C27H29NO6S
SMILES:   S(=O)(=O)(N(C)c1ccc(OC)cc1)c1cc(ccc1)C(OCC(=O)c1c(C)c(cc(C)c
1C)C)=O
InChI:   InChI=1/C27H29NO6S/c1-17-14-18(2)20(4)26(19(17)3)25(29)16-34-27(30)21-8-7-9-24(15-21)35(31,32)28(5)22-10-12-23(33-6)13-11-22/h7-15H,16H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.596 g/mol  logS: -7.54934  SlogP: 4.79368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494255  Sterimol/B1: 2.23496  Sterimol/B2: 4.84775  Sterimol/B3: 4.90456
  Sterimol/B4: 7.50175  Sterimol/L: 23.1054 
 
 Surface and Volume Properties
  Accessible surface: 814.213  Positive charged surface: 496.782  Negative charged surface: 317.431  Volume: 469.125
  Hydrophobic surface: 689.023  Hydrophilic surface: 125.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.