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ENAMINE-ZINC03592241

 MMsINC code: MMs01519097
Type: Neutral
Formula: C13H15N3O2S2
SMILES:   s1c(nnc1SCC)NC(=O)Cc1ccccc1OC
InChI:   InChI=1/C13H15N3O2S2/c1-3-19-13-16-15-12(20-13)14-11(17)8-9-6-4-5-7-10(9)18-2/h4-7H,3,8H2,1-2H3,(H,14,15,17)

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Potential Energy
Epot(MMFF94)=56.3941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.414 g/mol  logS: -5.35528  SlogP: 2.83987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917493  Sterimol/B1: 3.33995  Sterimol/B2: 3.91463  Sterimol/B3: 4.91559
  Sterimol/B4: 5.13529  Sterimol/L: 16.5942 
 
 Surface and Volume Properties
  Accessible surface: 556.475  Positive charged surface: 339.156  Negative charged surface: 217.319  Volume: 278.875
  Hydrophobic surface: 406.805  Hydrophilic surface: 149.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.