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IBS-ZINC00627606

 MMsINC code: MMs01755731
Type: Neutral
Formula: C22H20ClNO6S
SMILES:   Clc1cc2C3=C(CCC3)C(Oc2cc1OC(=O)C(NS(=O)(=O)c1ccc(cc1)C)C)=O
InChI:   InChI=1/C22H20ClNO6S/c1-12-6-8-14(9-7-12)31(27,28)24-13(2)21(25)30-20-11-19-17(10-18(20)23)15-4-3-5-16(15)22(26)29-19/h6-11,13,24H,3-5H2,1-2H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=87.9014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.922 g/mol  logS: -7.04543  SlogP: 3.77732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476216  Sterimol/B1: 2.17365  Sterimol/B2: 3.05629  Sterimol/B3: 4.85491
  Sterimol/B4: 9.30524  Sterimol/L: 17.9618 
 
 Surface and Volume Properties
  Accessible surface: 687.499  Positive charged surface: 369.811  Negative charged surface: 317.688  Volume: 393.125
  Hydrophobic surface: 511.473  Hydrophilic surface: 176.026
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.