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IBS-ZINC02422376

 MMsINC code: MMs01858905
Type: Neutral
Formula: C27H31NO6S
SMILES:   S(=O)(=O)(NCCCCCC(Oc1cc(cc2OC(=O)C3=C(c12)CCCC3)C)=O)c1ccc(c
c1)C
InChI:   InChI=1/C27H31NO6S/c1-18-11-13-20(14-12-18)35(31,32)28-15-7-3-4-10-25(29)33-23-16-19(2)17-24-26(23)21-8-5-6-9-22(21)27(30)34-24/h11-14,16-17,28H,3-10,15H2,1-2H3

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Potential Energy
Epot(MMFF94)=92.3211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.612 g/mol  logS: -7.4603  SlogP: 4.99434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416489  Sterimol/B1: 2.76736  Sterimol/B2: 3.82591  Sterimol/B3: 5.49093
  Sterimol/B4: 8.19403  Sterimol/L: 21.3521 
 
 Surface and Volume Properties
  Accessible surface: 813.184  Positive charged surface: 504.071  Negative charged surface: 309.114  Volume: 465.75
  Hydrophobic surface: 648.403  Hydrophilic surface: 164.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.