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PUBCHEM-ZINC00998961

 MMsINC code: MMs02753042
Type: Neutral
Formula: C9H19NO2S
SMILES:   S(=O)(=O)(N1CC(CC(C1)C)C)CC
InChI:   InChI=1/C9H19NO2S/c1-4-13(11,12)10-6-8(2)5-9(3)7-10/h8-9H,4-7H2,1-3H3/t8-,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.2155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.322 g/mol  logS: -0.95948  SlogP: 1.314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146362  Sterimol/B1: 3.38949  Sterimol/B2: 3.66587  Sterimol/B3: 3.99851
  Sterimol/B4: 4.72527  Sterimol/L: 11.907 
 
 Surface and Volume Properties
  Accessible surface: 402.316  Positive charged surface: 284.634  Negative charged surface: 117.682  Volume: 202.75
  Hydrophobic surface: 295.621  Hydrophilic surface: 106.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.