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ENAMINE-ZINC06790501

 MMsINC code: MMs01699618
Type: Neutral
Formula: C13H15N3OS
SMILES:   s1c(cnc1NC(=O)c1cc(N(C)C)ccc1)C
InChI:   InChI=1/C13H15N3OS/c1-9-8-14-13(18-9)15-12(17)10-5-4-6-11(7-10)16(2)3/h4-8H,1-3H3,(H,14,15,17)

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Potential Energy
Epot(MMFF94)=71.6999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.349 g/mol  logS: -3.06704  SlogP: 2.76982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00813401  Sterimol/B1: 2.51135  Sterimol/B2: 2.53476  Sterimol/B3: 3.92115
  Sterimol/B4: 5.15639  Sterimol/L: 16.5299 
 
 Surface and Volume Properties
  Accessible surface: 502.406  Positive charged surface: 339.048  Negative charged surface: 163.359  Volume: 251.125
  Hydrophobic surface: 438.985  Hydrophilic surface: 63.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.