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NCID-ZINC05641686

 MMsINC code: MMs02482426
Type: Neutral
Formula: C18H20N2O2S
SMILES:   S(=O)(=O)(N\N=C/c1ccccc1CCC=C)c1ccc(cc1)C
InChI:   InChI=1/C18H20N2O2S/c1-3-4-7-16-8-5-6-9-17(16)14-19-20-23(21,22)18-12-10-15(2)11-13-18/h3,5-6,8-14,20H,1,4,7H2,2H3/b19-14-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.436 g/mol  logS: -5.65354  SlogP: 3.42599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890865  Sterimol/B1: 2.19758  Sterimol/B2: 5.09091  Sterimol/B3: 6.33015
  Sterimol/B4: 6.50293  Sterimol/L: 16.2485 
 
 Surface and Volume Properties
  Accessible surface: 598.478  Positive charged surface: 317.376  Negative charged surface: 281.102  Volume: 318
  Hydrophobic surface: 452.132  Hydrophilic surface: 146.346
 
 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.