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PUBCHEM-ZINC05908667

 MMsINC code: MMs03440028
Type: Neutral
Formula: C18H20N2O2S2
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)\C=C/c1sccc1)CC
InChI:   InChI=1/C18H20N2O2S2/c1-2-11-5-7-13-14(10-11)24-18(16(13)17(19)22)20-15(21)8-6-12-4-3-9-23-12/h3-4,6,8-9,11H,2,5,7,10H2,1H3,(H2,19,22)(H,20,21)/b8-6-/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=92.8624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.502 g/mol  logS: -6.00374  SlogP: 4.07524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450268  Sterimol/B1: 2.4747  Sterimol/B2: 2.53864  Sterimol/B3: 4.35136
  Sterimol/B4: 9.356  Sterimol/L: 15.3673 
 
 Surface and Volume Properties
  Accessible surface: 600.747  Positive charged surface: 364.225  Negative charged surface: 236.522  Volume: 328.875
  Hydrophobic surface: 462.001  Hydrophilic surface: 138.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.