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IBS-ZINC02148984

 MMsINC code: MMs01795532
Type: Neutral
Formula: C26H31NO6S
SMILES:   S(=O)(=O)(NCCCCCC(Oc1c2c(OC(=O)C=C2CCC)cc(c1)C)=O)c1ccc(cc1)
C
InChI:   InChI=1/C26H31NO6S/c1-4-8-20-17-25(29)33-23-16-19(3)15-22(26(20)23)32-24(28)9-6-5-7-14-27-34(30,31)21-12-10-18(2)11-13-21/h10-13,15-17,27H,4-9,14H2,1-3H3

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Potential Energy
Epot(MMFF94)=96.0148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.601 g/mol  logS: -7.54539  SlogP: 4.85024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248196  Sterimol/B1: 2.44023  Sterimol/B2: 3.4851  Sterimol/B3: 3.8303
  Sterimol/B4: 9.01569  Sterimol/L: 22.0287 
 
 Surface and Volume Properties
  Accessible surface: 809.032  Positive charged surface: 489.648  Negative charged surface: 319.384  Volume: 457.875
  Hydrophobic surface: 623.571  Hydrophilic surface: 185.461
 
 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.