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IBS-ZINC02396849

 MMsINC code: MMs01850546
Type: Neutral
Formula: C25H20ClNO6S
SMILES:   Clc1cc2c(OC(=O)C=C2C)cc1OC(=O)C(NS(=O)(=O)c1ccc(cc1)C)c1cccc
c1
InChI:   InChI=1/C25H20ClNO6S/c1-15-8-10-18(11-9-15)34(30,31)27-24(17-6-4-3-5-7-17)25(29)33-22-14-21-19(13-20(22)26)16(2)12-23(28)32-21/h3-14,24,27H,1-2H3/t24-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.955 g/mol  logS: -8.05599  SlogP: 4.69142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670005  Sterimol/B1: 3.24848  Sterimol/B2: 4.9443  Sterimol/B3: 5.34846
  Sterimol/B4: 5.68377  Sterimol/L: 19.9626 
 
 Surface and Volume Properties
  Accessible surface: 713.419  Positive charged surface: 368.558  Negative charged surface: 344.861  Volume: 429.625
  Hydrophobic surface: 546.69  Hydrophilic surface: 166.729
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.