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PUBCHEM-ZINC06051089

MMsINC code: MMs03515588

Type: Neutral
Formula: C17H22N2O3S
SMILES:   S(=O)(=O)(NC(C(=O)NCCCC)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C17H22N2O3S/c1-3-4-11-18-17(20)13(2)19-23(21,22)16-10-9-14-7-5-6-8-15(14)12-16/h5-10,12-13,19H,3-4,11H2,1-2H3,(H,18,20)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=31.8548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.44 g/mol  logS: -4.64472  SlogP: 2.4229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120259  Sterimol/B1: 3.71507  Sterimol/B2: 3.96925  Sterimol/B3: 4.32802
  Sterimol/B4: 7.71967  Sterimol/L: 15.1291 
 
 Surface and Volume Properties
  Accessible surface: 600.774  Positive charged surface: 354.511  Negative charged surface: 236.68  Volume: 318.375
  Hydrophobic surface: 446.998  Hydrophilic surface: 153.776
 
 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.