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ENAMINE-ZINC02657015

 MMsINC code: MMs01279667
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-/m1/s1

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Potential Energy
Epot(MMFF94)=162.086 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: 0.0761493  Sterimol/B1: 4.33613  Sterimol/B2: 4.87296  Sterimol/B3: 6.54521
  Sterimol/B4: 7.02804  Sterimol/L: 20.3686 
 
 Surface and Volume Properties
  Accessible surface: 823.102  Positive charged surface: 495.482  Negative charged surface: 327.62  Volume: 488.5
  Hydrophobic surface: 656.711  Hydrophilic surface: 166.391
 
 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.