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IFLAB-ZINC04504309

 MMsINC code: MMs02056129
Type: Neutral
Formula: C8H15NO3S
SMILES:   S1(=O)(=O)CC(NC(=O)CCC)CC1
InChI:   InChI=1/C8H15NO3S/c1-2-3-8(10)9-7-4-5-13(11,12)6-7/h7H,2-6H2,1H3,(H,9,10)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=8.40612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.278 g/mol  logS: -0.94924  SlogP: 0.0898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068983  Sterimol/B1: 3.13171  Sterimol/B2: 3.35311  Sterimol/B3: 3.57913
  Sterimol/B4: 3.77572  Sterimol/L: 13.2169 
 
 Surface and Volume Properties
  Accessible surface: 408.765  Positive charged surface: 261.452  Negative charged surface: 147.312  Volume: 188
  Hydrophobic surface: 268.213  Hydrophilic surface: 140.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.