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ENAMINE-ZINC03311359

MMsINC code: MMs01364109

Type: Neutral
Formula: C29H30N2O6S
SMILES:   S(=O)(=O)(N(C)c1ccc(OCC)cc1)c1cc(C(OCC(=O)c2c3c([nH]c2)c(ccc
3)CC)=O)c(cc1)C
InChI:   InChI=1/C29H30N2O6S/c1-5-20-8-7-9-24-26(17-30-28(20)24)27(32)18-37-29(33)25-16-23(15-10-19(25)3)38(34,35)31(4)21-11-13-22(14-12-21)36-6-2/h7-17,30H,5-6,18H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=125.18 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 534.633 g/mol  logS: -7.42038  SlogP: 5.30219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522771  Sterimol/B1: 3.08043  Sterimol/B2: 5.41642  Sterimol/B3: 6.64542
  Sterimol/B4: 8.56558  Sterimol/L: 19.3985 
 
 Surface and Volume Properties
  Accessible surface: 833.854  Positive charged surface: 515.382  Negative charged surface: 313.297  Volume: 498.875
  Hydrophobic surface: 647.06  Hydrophilic surface: 186.794
 
 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: 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.