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PUBCHEM-ZINC00527915

 MMsINC code: MMs02699926
Type: Neutral
Formula: C18H22N2O3S
SMILES:   S(=O)(=O)(N(CC(=O)N1CCCC1)CC)c1cc2c(cc1)cccc2
InChI:   InChI=1/C18H22N2O3S/c1-2-20(14-18(21)19-11-5-6-12-19)24(22,23)17-10-9-15-7-3-4-8-16(15)13-17/h3-4,7-10,13H,2,5-6,11-12,14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.451 g/mol  logS: -4.12249  SlogP: 2.4728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693785  Sterimol/B1: 2.1825  Sterimol/B2: 2.4377  Sterimol/B3: 5.73425
  Sterimol/B4: 6.95857  Sterimol/L: 17.4253 
 
 Surface and Volume Properties
  Accessible surface: 588.143  Positive charged surface: 359.928  Negative charged surface: 219.244  Volume: 327.875
  Hydrophobic surface: 489.623  Hydrophilic surface: 98.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.