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PUBCHEM-ZINC03095766

 MMsINC code: MMs02992878
Type: Neutral
Formula: C26H22ClNO7S3
SMILES:   Clc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)c3ccc(cc3)C)c(O)c(S(=O)(=O)c
3ccc(cc3)C)c2)cc1
InChI:   InChI=1/C26H22ClNO7S3/c1-17-3-9-21(10-4-17)36(30,31)24-15-20(28-38(34,35)23-13-7-19(27)8-14-23)16-25(26(24)29)37(32,33)22-11-5-18(2)6-12-22/h3-16,28-29H,1-2H3

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Potential Energy
Epot(MMFF94)=103.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 592.113 g/mol  logS: -8.296  SlogP: 5.12884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145625  Sterimol/B1: 4.97323  Sterimol/B2: 5.68045  Sterimol/B3: 6.79365
  Sterimol/B4: 7.74811  Sterimol/L: 17.6367 
 
 Surface and Volume Properties
  Accessible surface: 789.601  Positive charged surface: 336.386  Negative charged surface: 453.215  Volume: 484.875
  Hydrophobic surface: 596.655  Hydrophilic surface: 192.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.