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ACROSORGANICS-ZINC00164546

 MMsINC code: MMs00006191
Type: Neutral
Formula: C6H9NS
SMILES:   s1ccnc1CCC
InChI:   InChI=1/C6H9NS/c1-2-3-6-7-4-5-8-6/h4-5H,2-3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.08711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.211 g/mol  logS: -0.96379  SlogP: 2.09557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869855  Sterimol/B1: 2.46941  Sterimol/B2: 2.95835  Sterimol/B3: 3.02413
  Sterimol/B4: 3.7666  Sterimol/L: 10.6723 
 
 Surface and Volume Properties
  Accessible surface: 313.639  Positive charged surface: 205.044  Negative charged surface: 108.595  Volume: 128.25
  Hydrophobic surface: 278.491  Hydrophilic surface: 35.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.