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ALFAAESAR-ZINC03581248

 MMsINC code: MMs00024258
Type: Neutral
Formula: C7H11NS
SMILES:   s1ccnc1C(CC)C
InChI:   InChI=1/C7H11NS/c1-3-6(2)7-8-4-5-9-7/h4-6H,3H2,1-2H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.238 g/mol  logS: -1.16556  SlogP: 2.6566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136019  Sterimol/B1: 2.58056  Sterimol/B2: 2.93963  Sterimol/B3: 3.6166
  Sterimol/B4: 4.59301  Sterimol/L: 10.5235 
 
 Surface and Volume Properties
  Accessible surface: 332.25  Positive charged surface: 212.895  Negative charged surface: 119.355  Volume: 145.875
  Hydrophobic surface: 277.775  Hydrophilic surface: 54.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.