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NCID-ZINC01556310

 MMsINC code: MMs02219789
Type: Neutral
Formula: C27H25ClN2O4S2
SMILES:   Clc1ccc(cc1)Cc1cc(NS(=O)(=O)c2ccc(cc2)C)cc(NS(=O)(=O)c2ccc(c
c2)C)c1
InChI:   InChI=1/C27H25ClN2O4S2/c1-19-3-11-26(12-4-19)35(31,32)29-24-16-22(15-21-7-9-23(28)10-8-21)17-25(18-24)30-36(33,34)27-13-5-20(2)6-14-27/h3-14,16-18,29-30H,15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 541.092 g/mol  logS: -8.50707  SlogP: 6.14921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229199  Sterimol/B1: 4.36856  Sterimol/B2: 4.97222  Sterimol/B3: 6.97873
  Sterimol/B4: 8.379  Sterimol/L: 18.7912 
 
 Surface and Volume Properties
  Accessible surface: 791.226  Positive charged surface: 405.057  Negative charged surface: 386.169  Volume: 478.875
  Hydrophobic surface: 635.771  Hydrophilic surface: 155.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.