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PUBCHEM-ZINC00934012

 MMsINC code: MMs02743751
Type: Neutral
Formula: C25H27ClN2O4S2
SMILES:   Clc1ccc(cc1)CN(S(=O)(=O)c1ccc(S(=O)(=O)NCc2ccccc2)cc1)C1CCCC
1
InChI:   InChI=1/C25H27ClN2O4S2/c26-22-12-10-21(11-13-22)19-28(23-8-4-5-9-23)34(31,32)25-16-14-24(15-17-25)33(29,30)27-18-20-6-2-1-3-7-20/h1-3,6-7,10-17,23,27H,4-5,8-9,18-19H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 519.086 g/mol  logS: -6.36243  SlogP: 5.4848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787881  Sterimol/B1: 3.86262  Sterimol/B2: 4.59829  Sterimol/B3: 5.20419
  Sterimol/B4: 8.12561  Sterimol/L: 19.901 
 
 Surface and Volume Properties
  Accessible surface: 729.216  Positive charged surface: 371.683  Negative charged surface: 357.532  Volume: 454.25
  Hydrophobic surface: 586.17  Hydrophilic surface: 143.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.