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PUBCHEM-ZINC06824033

 MMsINC code: MMs03868513
Type: Neutral
Formula: C21H22N2O3S
SMILES:   S(=O)(=O)(NC(C(=O)NCCc1ccccc1)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C21H22N2O3S/c1-16(21(24)22-14-13-17-7-3-2-4-8-17)23-27(25,26)20-12-11-18-9-5-6-10-19(18)15-20/h2-12,15-16,23H,13-14H2,1H3,(H,22,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.484 g/mol  logS: -5.42989  SlogP: 2.86547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524971  Sterimol/B1: 2.96189  Sterimol/B2: 5.10307  Sterimol/B3: 5.3343
  Sterimol/B4: 5.58321  Sterimol/L: 19.8735 
 
 Surface and Volume Properties
  Accessible surface: 653.918  Positive charged surface: 351.549  Negative charged surface: 295.015  Volume: 360.375
  Hydrophobic surface: 518.104  Hydrophilic surface: 135.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.