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NCID-ZINC01570756

 MMsINC code: MMs02231010
Type: Neutral
Formula: C17H18N2O2S
SMILES:   S(=O)(=O)(N\N=C\c1ccccc1CC=C)c1ccc(cc1)C
InChI:   InChI=1/C17H18N2O2S/c1-3-6-15-7-4-5-8-16(15)13-18-19-22(20,21)17-11-9-14(2)10-12-17/h3-5,7-13,19H,1,6H2,2H3/b18-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.409 g/mol  logS: -5.45817  SlogP: 3.03589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213011  Sterimol/B1: 2.40125  Sterimol/B2: 2.52482  Sterimol/B3: 6.68928
  Sterimol/B4: 7.57725  Sterimol/L: 14.384 
 
 Surface and Volume Properties
  Accessible surface: 532.89  Positive charged surface: 299.58  Negative charged surface: 233.309  Volume: 303.75
  Hydrophobic surface: 408.886  Hydrophilic surface: 124.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.