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ENAMINE-ZINC02657016

 MMsINC code: MMs01279668
Type: Neutral
Formula: C25H24N2O9S3
SMILES:   s1c(C(OC)=O)c(C)c(C(OC)=O)c1NC(=O)COC(=O)C1N(S(=O)(=O)c2sccc
2)Cc2c(C1)cccc2
InChI:   InChI=1/C25H24N2O9S3/c1-14-20(24(30)34-2)22(38-21(14)25(31)35-3)26-18(28)13-36-23(29)17-11-15-7-4-5-8-16(15)12-27(17)39(32,33)19-9-6-10-37-19/h4-10,17H,11-13H2,1-3H3,(H,26,28)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=158.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 592.67 g/mol  logS: -6.66168  SlogP: 3.25509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475079  Sterimol/B1: 4.2758  Sterimol/B2: 5.31804  Sterimol/B3: 6.17688
  Sterimol/B4: 7.52926  Sterimol/L: 20.127 
 
 Surface and Volume Properties
  Accessible surface: 849.984  Positive charged surface: 507.451  Negative charged surface: 342.533  Volume: 491.125
  Hydrophobic surface: 680.148  Hydrophilic surface: 169.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.