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ACROSORGANICS-ZINC00164545

 MMsINC code: MMs00006190
Type: Neutral
Formula: C7H11NS
SMILES:   s1ccnc1CC(C)C
InChI:   InChI=1/C7H11NS/c1-6(2)5-7-8-3-4-9-7/h3-4,6H,5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.2875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.238 g/mol  logS: -1.47901  SlogP: 2.34157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108381  Sterimol/B1: 2.8275  Sterimol/B2: 3.2259  Sterimol/B3: 3.25672
  Sterimol/B4: 3.87544  Sterimol/L: 10.7265 
 
 Surface and Volume Properties
  Accessible surface: 332.421  Positive charged surface: 215.816  Negative charged surface: 116.605  Volume: 146.375
  Hydrophobic surface: 284.593  Hydrophilic surface: 47.828
 
 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.