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PUBCHEM-ZINC06494959

 MMsINC code: MMs03767596
Type: Neutral
Formula: C20H24ClNO4S
SMILES:   Clc1ccc(NC(=O)C=2SCCOC=2C)cc1C(OC1CCCCC1C)=O
InChI:   InChI=1/C20H24ClNO4S/c1-12-5-3-4-6-17(12)26-20(24)15-11-14(7-8-16(15)21)22-19(23)18-13(2)25-9-10-27-18/h7-8,11-12,17H,3-6,9-10H2,1-2H3,(H,22,23)/t12-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.934 g/mol  logS: -6.18176  SlogP: 5.0089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792667  Sterimol/B1: 2.21317  Sterimol/B2: 2.99682  Sterimol/B3: 5.60478
  Sterimol/B4: 8.58602  Sterimol/L: 16.8415 
 
 Surface and Volume Properties
  Accessible surface: 663.078  Positive charged surface: 427.054  Negative charged surface: 236.025  Volume: 370.5
  Hydrophobic surface: 561.704  Hydrophilic surface: 101.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.