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ENAMINE-ZINC03487219

 MMsINC code: MMs01469103
Type: Neutral
Formula: C27H30N2O5S
SMILES:   S(=O)(=O)(N(C)c1ccc(cc1)C)c1cc(ccc1)C(OC(C(=O)Nc1c(cc(cc1C)C
)C)C)=O
InChI:   InChI=1/C27H30N2O5S/c1-17-10-12-23(13-11-17)29(6)35(32,33)24-9-7-8-22(16-24)27(31)34-21(5)26(30)28-25-19(3)14-18(2)15-20(25)4/h7-16,21H,1-6H3,(H,28,30)/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=132.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.612 g/mol  logS: -7.09645  SlogP: 4.92938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522823  Sterimol/B1: 2.04662  Sterimol/B2: 3.75404  Sterimol/B3: 4.91569
  Sterimol/B4: 10.1534  Sterimol/L: 21.125 
 
 Surface and Volume Properties
  Accessible surface: 809.689  Positive charged surface: 484.019  Negative charged surface: 325.67  Volume: 470.375
  Hydrophobic surface: 687.129  Hydrophilic surface: 122.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.