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IFLAB-ZINC04247660

 MMsINC code: MMs02028648
Type: Neutral
Formula: C17H20N2O2S
SMILES:   S(=O)(=O)(\N=C(/NC(C)C)\c1ccccc1)c1ccccc1C
InChI:   InChI=1/C17H20N2O2S/c1-13(2)18-17(15-10-5-4-6-11-15)19-22(20,21)16-12-8-7-9-14(16)3/h4-13H,1-3H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.425 g/mol  logS: -4.48762  SlogP: 3.12852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14068  Sterimol/B1: 2.41896  Sterimol/B2: 4.60314  Sterimol/B3: 5.36704
  Sterimol/B4: 6.11118  Sterimol/L: 14.2327 
 
 Surface and Volume Properties
  Accessible surface: 559.696  Positive charged surface: 309.243  Negative charged surface: 250.453  Volume: 304.875
  Hydrophobic surface: 472.396  Hydrophilic surface: 87.3
 
 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.