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NCID-ZINC05759014

 MMsINC code: MMs02495158
Type: Neutral
Formula: C8H17NO3S
SMILES:   S(=O)(CCC(N)C(O)=O)CCCC
InChI:   InChI=1/C8H17NO3S/c1-2-3-5-13(12)6-4-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)/t7-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=20.0269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.294 g/mol  logS: -0.78436  SlogP: 0.3372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379471  Sterimol/B1: 2.66011  Sterimol/B2: 3.08549  Sterimol/B3: 3.52891
  Sterimol/B4: 3.88853  Sterimol/L: 15.2332 
 
 Surface and Volume Properties
  Accessible surface: 441.711  Positive charged surface: 320.569  Negative charged surface: 121.142  Volume: 198.875
  Hydrophobic surface: 245.276  Hydrophilic surface: 196.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.