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IBS-ZINC02148799

 MMsINC code: MMs01795500
Type: Neutral
Formula: C28H26ClNO6S
SMILES:   Clc1cc2c(OC(=O)C=C2CCC)cc1OC(=O)C(NS(=O)(=O)c1ccc(cc1)C)Cc1c
cccc1
InChI:   InChI=1/C28H26ClNO6S/c1-3-7-20-15-27(31)35-25-17-26(23(29)16-22(20)25)36-28(32)24(14-19-8-5-4-6-9-19)30-37(33,34)21-12-10-18(2)11-13-21/h4-6,8-13,15-17,24,30H,3,7,14H2,1-2H3/t24-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 540.036 g/mol  logS: -9.1479  SlogP: 5.24609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586211  Sterimol/B1: 2.95835  Sterimol/B2: 4.54806  Sterimol/B3: 5.30373
  Sterimol/B4: 8.16679  Sterimol/L: 20.6515 
 
 Surface and Volume Properties
  Accessible surface: 773.498  Positive charged surface: 417.661  Negative charged surface: 355.838  Volume: 482
  Hydrophobic surface: 593.052  Hydrophilic surface: 180.446
 
 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: 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.