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PUBCHEM-ZINC06101352

 MMsINC code: MMs03543452
Type: Neutral
Formula: C24H21ClN4O4S
SMILES:   Clc1ccc(S(=O)(=O)N(CC=C)c2ccccc2OC)cc1C(=O)Nc1[nH]c2c(n1)ccc
c2
InChI:   InChI=1/C24H21ClN4O4S/c1-3-14-29(21-10-6-7-11-22(21)33-2)34(31,32)16-12-13-18(25)17(15-16)23(30)28-24-26-19-8-4-5-9-20(19)27-24/h3-13,15H,1,14H2,2H3,(H2,26,27,28,30)

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Potential Energy
Epot(MMFF94)=95.9084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.975 g/mol  logS: -7.39463  SlogP: 4.8585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486129  Sterimol/B1: 2.34519  Sterimol/B2: 2.42512  Sterimol/B3: 5.63416
  Sterimol/B4: 10.2518  Sterimol/L: 19.9078 
 
 Surface and Volume Properties
  Accessible surface: 739.508  Positive charged surface: 402.704  Negative charged surface: 336.804  Volume: 435
  Hydrophobic surface: 567.405  Hydrophilic surface: 172.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.