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PUBCHEM-ZINC02089098

 MMsINC code: MMs02871679
Type: Neutral
Formula: C29H27ClN2O3S2
SMILES:   Clc1ccccc1CN(S(=O)(=O)C)c1ccc(cc1)C(=O)Nc1ccc(cc1C)CSc1ccccc
1
InChI:   InChI=1/C29H27ClN2O3S2/c1-21-18-22(20-36-26-9-4-3-5-10-26)12-17-28(21)31-29(33)23-13-15-25(16-14-23)32(37(2,34)35)19-24-8-6-7-11-27(24)30/h3-18H,19-20H2,1-2H3,(H,31,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 551.131 g/mol  logS: -8.72039  SlogP: 7.69202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267177  Sterimol/B1: 2.3044  Sterimol/B2: 2.95251  Sterimol/B3: 5.53283
  Sterimol/B4: 7.54784  Sterimol/L: 26.0121 
 
 Surface and Volume Properties
  Accessible surface: 822.811  Positive charged surface: 426.566  Negative charged surface: 396.245  Volume: 500
  Hydrophobic surface: 709.139  Hydrophilic surface: 113.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.