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PUBCHEM-ZINC04232230

 MMsINC code: MMs03105248
Type: Neutral
Formula: C32H28ClN5O4S
SMILES:   Clc1ccc(S(=O)(=O)Nc2ccc(cc2)C(=O)N\N=C\c2cn(nc2-c2ccc(OCCC)c
c2)-c2ccccc2)cc1
InChI:   InChI=1/C32H28ClN5O4S/c1-2-20-42-29-16-10-23(11-17-29)31-25(22-38(36-31)28-6-4-3-5-7-28)21-34-35-32(39)24-8-14-27(15-9-24)37-43(40,41)30-18-12-26(33)13-19-30/h3-19,21-22,37H,2,20H2,1H3,(H,35,39)/b34-21+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 614.126 g/mol  logS: -9.06273  SlogP: 6.5462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719151  Sterimol/B1: 2.41369  Sterimol/B2: 4.76043  Sterimol/B3: 6.13786
  Sterimol/B4: 15.3118  Sterimol/L: 22.1109 
 
 Surface and Volume Properties
  Accessible surface: 955.694  Positive charged surface: 506.778  Negative charged surface: 448.916  Volume: 556.25
  Hydrophobic surface: 764.933  Hydrophilic surface: 190.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.