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CHEMDIV-ZINC00315127

MMsINC code: MMs00849400

Type: Neutral
Formula: C16H22N2O3S
SMILES:   S(=O)(=O)(NCCC=1CCCCC=1)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C16H22N2O3S/c1-13(19)18-15-7-9-16(10-8-15)22(20,21)17-12-11-14-5-3-2-4-6-14/h5,7-10,17H,2-4,6,11-12H2,1H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=30.9878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.429 g/mol  logS: -3.39966  SlogP: 2.8138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617363  Sterimol/B1: 2.62581  Sterimol/B2: 3.47714  Sterimol/B3: 3.87176
  Sterimol/B4: 8.02762  Sterimol/L: 17.287 
 
 Surface and Volume Properties
  Accessible surface: 579.436  Positive charged surface: 368.032  Negative charged surface: 211.404  Volume: 306.5
  Hydrophobic surface: 433.182  Hydrophilic surface: 146.254
 
 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.