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IBS-ZINC02422267

 MMsINC code: MMs01858871
Type: Neutral
Formula: C28H26ClNO6S
SMILES:   Clc1cc2c(OC(=O)C(Cc3ccccc3)=C2C)cc1OC(=O)C(NS(=O)(=O)c1ccc(c
c1)C)CC
InChI:   InChI=1/C28H26ClNO6S/c1-4-24(30-37(33,34)20-12-10-17(2)11-13-20)28(32)36-26-16-25-21(15-23(26)29)18(3)22(27(31)35-25)14-19-8-6-5-7-9-19/h5-13,15-16,24,30H,4,14H2,1-3H3/t24-/m0/s1

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Potential Energy
Epot(MMFF94)=117.574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 540.036 g/mol  logS: -8.65603  SlogP: 5.24609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546732  Sterimol/B1: 2.56455  Sterimol/B2: 3.05446  Sterimol/B3: 4.80961
  Sterimol/B4: 11.0036  Sterimol/L: 19.2527 
 
 Surface and Volume Properties
  Accessible surface: 770.934  Positive charged surface: 416.482  Negative charged surface: 354.452  Volume: 480.625
  Hydrophobic surface: 611.769  Hydrophilic surface: 159.165
 
 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.