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ASINEX-ZINC00048677

 MMsINC code: MMs00064449
Type: Neutral
Formula: C11H12N2OS
SMILES:   s1c2CC(CCc2c2c1N=CNC2=O)C
InChI:   InChI=1/C11H12N2OS/c1-6-2-3-7-8(4-6)15-11-9(7)10(14)12-5-13-11/h5-6H,2-4H2,1H3,(H,12,13,14)/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.5303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.296 g/mol  logS: -3.65677  SlogP: 2.27604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403946  Sterimol/B1: 2.80682  Sterimol/B2: 3.07936  Sterimol/B3: 4.0321
  Sterimol/B4: 4.55041  Sterimol/L: 12.8715 
 
 Surface and Volume Properties
  Accessible surface: 396.546  Positive charged surface: 267.886  Negative charged surface: 128.66  Volume: 203
  Hydrophobic surface: 260.967  Hydrophilic surface: 135.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.