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NANOSIN-ZINC01957978

 MMsINC code: MMs02200897
Type: Neutral
Formula: C17H19NO3S
SMILES:   S(=O)(=O)(\N=C(/OCC(C)C)\c1ccccc1)c1ccccc1
InChI:   InChI=1/C17H19NO3S/c1-14(2)13-21-17(15-9-5-3-6-10-15)18-22(19,20)16-11-7-4-8-12-16/h3-12,14H,13H2,1-2H3/b18-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.409 g/mol  logS: -4.63908  SlogP: 3.4947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152029  Sterimol/B1: 1.969  Sterimol/B2: 2.87702  Sterimol/B3: 4.50627
  Sterimol/B4: 11.1543  Sterimol/L: 13.98 
 
 Surface and Volume Properties
  Accessible surface: 575.92  Positive charged surface: 339.824  Negative charged surface: 236.096  Volume: 303.25
  Hydrophobic surface: 495.466  Hydrophilic surface: 80.454
 
 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.