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NCID-ZINC05215359

 MMsINC code: MMs02449549
Type: Neutral
Formula: C8H17NO2S
SMILES:   S1(=O)(=O)N(CCC1)C(CC)CC
InChI:   InChI=1/C8H17NO2S/c1-3-8(4-2)9-6-5-7-12(9,10)11/h8H,3-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.7656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.295 g/mol  logS: -0.88315  SlogP: 1.2105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.31901  Sterimol/B1: 2.3085  Sterimol/B2: 3.56034  Sterimol/B3: 3.73213
  Sterimol/B4: 7.3365  Sterimol/L: 9.71382 
 
 Surface and Volume Properties
  Accessible surface: 368.871  Positive charged surface: 248.673  Negative charged surface: 120.199  Volume: 186.875
  Hydrophobic surface: 276.5  Hydrophilic surface: 92.371
 
 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.