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IBS-ZINC02095278

 MMsINC code: MMs01783398
Type: Neutral
Formula: C27H24ClNO6S
SMILES:   Clc1cc2c(OC(=O)C(C)=C2C)cc1OC(=O)C(NS(=O)(=O)c1ccc(cc1)C)Cc1
ccccc1
InChI:   InChI=1/C27H24ClNO6S/c1-16-9-11-20(12-10-16)36(32,33)29-23(13-19-7-5-4-6-8-19)27(31)35-25-15-24-21(14-22(25)28)17(2)18(3)26(30)34-24/h4-12,14-15,23,29H,13H2,1-3H3/t23-/m1/s1

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Potential Energy
Epot(MMFF94)=117.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.009 g/mol  logS: -8.13441  SlogP: 4.85599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551863  Sterimol/B1: 2.68898  Sterimol/B2: 3.23688  Sterimol/B3: 6.43235
  Sterimol/B4: 7.4324  Sterimol/L: 20.0247 
 
 Surface and Volume Properties
  Accessible surface: 738.122  Positive charged surface: 386.632  Negative charged surface: 351.49  Volume: 463.75
  Hydrophobic surface: 589.095  Hydrophilic surface: 149.027
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.