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IBS-ZINC01750174

 MMsINC code: MMs01772595
Type: Neutral
Formula: C28H24ClNO6S
SMILES:   Clc1cc2C3=C(CCC3)C(Oc2cc1OC(=O)C(NS(=O)(=O)c1ccc(cc1)C)Cc1cc
ccc1)=O
InChI:   InChI=1/C28H24ClNO6S/c1-17-10-12-19(13-11-17)37(33,34)30-24(14-18-6-3-2-4-7-18)28(32)36-26-16-25-22(15-23(26)29)20-8-5-9-21(20)27(31)35-25/h2-4,6-7,10-13,15-16,24,30H,5,8-9,14H2,1H3/t24-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 538.02 g/mol  logS: -8.54759  SlogP: 5.00009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602851  Sterimol/B1: 2.13081  Sterimol/B2: 3.51469  Sterimol/B3: 5.55028
  Sterimol/B4: 10.9467  Sterimol/L: 18.978 
 
 Surface and Volume Properties
  Accessible surface: 771.209  Positive charged surface: 425.775  Negative charged surface: 345.434  Volume: 470
  Hydrophobic surface: 641.004  Hydrophilic surface: 130.205
 
 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.