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ASINEX-ZINC05001298

 MMsINC code: MMs00430440
Type: Neutral
Formula: C14H13N3OS2
SMILES:   S1CC(=O)N(C1=N)c1sc(cn1)Cc1ccc(cc1)C
InChI:   InChI=1/C14H13N3OS2/c1-9-2-4-10(5-3-9)6-11-7-16-14(20-11)17-12(18)8-19-13(17)15/h2-5,7,15H,6,8H2,1H3/b15-13-

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Potential Energy
Epot(MMFF94)=45.3528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.41 g/mol  logS: -5.16687  SlogP: 3.05686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114484  Sterimol/B1: 2.49653  Sterimol/B2: 2.83678  Sterimol/B3: 5.53174
  Sterimol/B4: 5.55232  Sterimol/L: 15.7648 
 
 Surface and Volume Properties
  Accessible surface: 521.987  Positive charged surface: 308.374  Negative charged surface: 213.613  Volume: 269
  Hydrophobic surface: 362.616  Hydrophilic surface: 159.371
 
 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.