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KEYORGANICS-ZINC02144505

 MMsINC code: MMs02109920
Type: Neutral
Formula: C9H14N2OS
SMILES:   s1cc(nc1C)CN1CCOCC1
InChI:   InChI=1/C9H14N2OS/c1-8-10-9(7-13-8)6-11-2-4-12-5-3-11/h7H,2-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.29 g/mol  logS: -0.56265  SlogP: 1.55012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983409  Sterimol/B1: 3.03853  Sterimol/B2: 3.43621  Sterimol/B3: 3.68513
  Sterimol/B4: 5.14269  Sterimol/L: 12.6818 
 
 Surface and Volume Properties
  Accessible surface: 401.575  Positive charged surface: 292.091  Negative charged surface: 109.484  Volume: 190.75
  Hydrophobic surface: 375.505  Hydrophilic surface: 26.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02109921
KEYORGANICS-ZINC02144505