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CHEMBRIDGE-ZINC02895842

 MMsINC code: MMs00737712
Type: Neutral
Formula: C7H15NOS
SMILES:   S(CCNC(=O)CCC)C
InChI:   InChI=1/C7H15NOS/c1-3-4-7(9)8-5-6-10-2/h3-6H2,1-2H3,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.63853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.269 g/mol  logS: -1.47934  SlogP: 1.2657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289832  Sterimol/B1: 2.11398  Sterimol/B2: 2.375  Sterimol/B3: 2.3758
  Sterimol/B4: 3.84734  Sterimol/L: 15.0483 
 
 Surface and Volume Properties
  Accessible surface: 395.609  Positive charged surface: 276.265  Negative charged surface: 119.344  Volume: 170.125
  Hydrophobic surface: 287.528  Hydrophilic surface: 108.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.