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ENAMINE-ZINC03360858

 MMsINC code: MMs01395810
Type: Neutral
Formula: C27H27NO6S
SMILES:   S(=O)(=O)(NC(C(OCC1=CC(Oc2c1c1c(cc2)cccc1)=O)=O)C)c1c(C)c(cc
(C)c1C)C
InChI:   InChI=1/C27H27NO6S/c1-15-12-16(2)18(4)26(17(15)3)35(31,32)28-19(5)27(30)33-14-21-13-24(29)34-23-11-10-20-8-6-7-9-22(20)25(21)23/h6-13,19,28H,14H2,1-5H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.58 g/mol  logS: -8.29495  SlogP: 4.28608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534416  Sterimol/B1: 2.90475  Sterimol/B2: 4.1203  Sterimol/B3: 4.84506
  Sterimol/B4: 8.17486  Sterimol/L: 19.702 
 
 Surface and Volume Properties
  Accessible surface: 748.691  Positive charged surface: 389.938  Negative charged surface: 350.737  Volume: 451.125
  Hydrophobic surface: 568.446  Hydrophilic surface: 180.245
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.