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IFLAB-ZINC02692890

 MMsINC code: MMs01994155
Type: Neutral
Formula: C8H8N2OS
SMILES:   s1ccc(C#N)c1NC(=O)CC
InChI:   InChI=1/C8H8N2OS/c1-2-7(11)10-8-6(5-9)3-4-12-8/h3-4H,2H2,1H3,(H,10,11)

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Potential Energy
Epot(MMFF94)=31.1106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.231 g/mol  logS: -2.11204  SlogP: 1.96828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019499  Sterimol/B1: 2.37455  Sterimol/B2: 2.37596  Sterimol/B3: 3.45578
  Sterimol/B4: 5.55798  Sterimol/L: 12.1208 
 
 Surface and Volume Properties
  Accessible surface: 370.474  Positive charged surface: 202.87  Negative charged surface: 167.603  Volume: 167.25
  Hydrophobic surface: 237.742  Hydrophilic surface: 132.732
 
 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.