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ENAMINE-ZINC00127975

 MMsINC code: MMs01224823
Type: Neutral
Formula: C11H12N2OS
SMILES:   s1c2c(nc1N1CCOCC1)cccc2
InChI:   InChI=1/C11H12N2OS/c1-2-4-10-9(3-1)12-11(15-10)13-5-7-14-8-6-13/h1-4H,5-8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.296 g/mol  logS: -2.89062  SlogP: 2.1329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342043  Sterimol/B1: 2.72347  Sterimol/B2: 3.02721  Sterimol/B3: 3.17502
  Sterimol/B4: 4.6879  Sterimol/L: 13.0333 
 
 Surface and Volume Properties
  Accessible surface: 418.592  Positive charged surface: 281.643  Negative charged surface: 136.949  Volume: 203
  Hydrophobic surface: 365.04  Hydrophilic surface: 53.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.