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NCID-ZINC00375130

 MMsINC code: MMs02214499
Type: Neutral
Formula: C17H18N2O2S
SMILES:   S(=O)(=O)(N\N=C(\C1CC1)/c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C17H18N2O2S/c1-13-7-11-16(12-8-13)22(20,21)19-18-17(15-9-10-15)14-5-3-2-4-6-14/h2-8,11-12,15,19H,9-10H2,1H3/b18-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.409 g/mol  logS: -4.59422  SlogP: 3.08762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124451  Sterimol/B1: 2.72817  Sterimol/B2: 5.25755  Sterimol/B3: 5.38017
  Sterimol/B4: 5.73736  Sterimol/L: 15.4983 
 
 Surface and Volume Properties
  Accessible surface: 555.901  Positive charged surface: 296.857  Negative charged surface: 259.043  Volume: 301.5
  Hydrophobic surface: 443.445  Hydrophilic surface: 112.456
 
 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.