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ACROSORGANICS-ZINC02510294

 MMsINC code: MMs00013746
Type: Neutral
Formula: C9H15NS
SMILES:   s1c(C)c(nc1CC(C)C)C
InChI:   InChI=1/C9H15NS/c1-6(2)5-9-10-7(3)8(4)11-9/h6H,5H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.4572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.292 g/mol  logS: -2.10579  SlogP: 2.95841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817871  Sterimol/B1: 2.49719  Sterimol/B2: 2.62755  Sterimol/B3: 3.68138
  Sterimol/B4: 5.47473  Sterimol/L: 11.4929 
 
 Surface and Volume Properties
  Accessible surface: 390.063  Positive charged surface: 259.815  Negative charged surface: 130.248  Volume: 181.125
  Hydrophobic surface: 341.131  Hydrophilic surface: 48.932
 
 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.