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PUBCHEM-ZINC06511068

 MMsINC code: MMs03776239
Type: Neutral
Formula: C29H35ClN2O5S2
SMILES:   Clc1ccccc1CN(S(=O)(=O)c1ccc(S(=O)(=O)N(CC)C2CCCCC2)cc1)Cc1cc
ccc1OC
InChI:   InChI=1/C29H35ClN2O5S2/c1-3-32(25-13-5-4-6-14-25)39(35,36)27-19-17-26(18-20-27)38(33,34)31(21-23-11-7-9-15-28(23)30)22-24-12-8-10-16-29(24)37-2/h7-12,15-20,25H,3-6,13-14,21-22H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 591.193 g/mol  logS: -7.33082  SlogP: 6.6158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767417  Sterimol/B1: 2.41112  Sterimol/B2: 3.6414  Sterimol/B3: 5.92091
  Sterimol/B4: 9.81913  Sterimol/L: 20.0723 
 
 Surface and Volume Properties
  Accessible surface: 802.785  Positive charged surface: 503.107  Negative charged surface: 299.679  Volume: 535.875
  Hydrophobic surface: 693.291  Hydrophilic surface: 109.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.