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CHEMBLOCK-ZINC01422702

 MMsINC code: MMs00519253
Type: Neutral
Formula: C18H17NO3S2
SMILES:   s1c(C)c(S(=O)(=O)Nc2ccc(cc2)-c2ccc(O)cc2)cc1C
InChI:   InChI=1/C18H17NO3S2/c1-12-11-18(13(2)23-12)24(21,22)19-16-7-3-14(4-8-16)15-5-9-17(20)10-6-15/h3-11,19-20H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.47 g/mol  logS: -5.39168  SlogP: 4.53834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138334  Sterimol/B1: 2.03781  Sterimol/B2: 3.53438  Sterimol/B3: 5.05529
  Sterimol/B4: 8.16219  Sterimol/L: 15.4105 
 
 Surface and Volume Properties
  Accessible surface: 576.899  Positive charged surface: 277.069  Negative charged surface: 288.416  Volume: 321.625
  Hydrophobic surface: 450.249  Hydrophilic surface: 126.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.