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PUBCHEM-ZINC05955610

 MMsINC code: MMs03459209
Type: Neutral
Formula: C9H17NO2S
SMILES:   S(=O)(CC)C(=O)N1CCCCCC1
InChI:   InChI=1/C9H17NO2S/c1-2-13(12)9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.306 g/mol  logS: -1.25686  SlogP: 1.751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118924  Sterimol/B1: 3.38044  Sterimol/B2: 3.41261  Sterimol/B3: 3.82385
  Sterimol/B4: 4.64805  Sterimol/L: 11.9563 
 
 Surface and Volume Properties
  Accessible surface: 397.756  Positive charged surface: 286.201  Negative charged surface: 111.555  Volume: 196.875
  Hydrophobic surface: 302.743  Hydrophilic surface: 95.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.