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PUBCHEM-ZINC05890553

 MMsINC code: MMs03431453
Type: Neutral
Formula: C18H22N2OS
SMILES:   S(C1CCCCC1)C=1NC(=O)C=C(N=1)C(C)c1ccccc1
InChI:   InChI=1/C18H22N2OS/c1-13(14-8-4-2-5-9-14)16-12-17(21)20-18(19-16)22-15-10-6-3-7-11-15/h2,4-5,8-9,12-13,15H,3,6-7,10-11H2,1H3,(H,19,20,21)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=31.0131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.453 g/mol  logS: -5.51552  SlogP: 4.2257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186432  Sterimol/B1: 2.12702  Sterimol/B2: 5.45635  Sterimol/B3: 6.06254
  Sterimol/B4: 6.37298  Sterimol/L: 13.0435 
 
 Surface and Volume Properties
  Accessible surface: 550.365  Positive charged surface: 345.919  Negative charged surface: 204.446  Volume: 311.25
  Hydrophobic surface: 415.144  Hydrophilic surface: 135.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.