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ASINEX-ZINC02987757

 MMsINC code: MMs00282744
Type: Neutral
Formula: C17H18N2O2S2
SMILES:   s1c2c(CCCC2)c(C(=O)NCC=C)c1NC(=O)c1sccc1
InChI:   InChI=1/C17H18N2O2S2/c1-2-9-18-16(21)14-11-6-3-4-7-12(11)23-17(14)19-15(20)13-8-5-10-22-13/h2,5,8,10H,1,3-4,6-7,9H2,(H,18,21)(H,19,20)

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Potential Energy
Epot(MMFF94)=46.9876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.475 g/mol  logS: -4.85772  SlogP: 3.85644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509269  Sterimol/B1: 2.15681  Sterimol/B2: 2.33031  Sterimol/B3: 4.58844
  Sterimol/B4: 11.0257  Sterimol/L: 15.6779 
 
 Surface and Volume Properties
  Accessible surface: 598.854  Positive charged surface: 335.66  Negative charged surface: 263.194  Volume: 317.75
  Hydrophobic surface: 468.274  Hydrophilic surface: 130.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.