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PUBCHEM-ZINC05925444

 MMsINC code: MMs03446180
Type: Neutral
Formula: C8H18N2O3S
SMILES:   S(=O)(=[NH])(C(CC)C)CCC(N)C(O)=O
InChI:   InChI=1/C8H18N2O3S/c1-3-6(2)14(10,13)5-4-7(9)8(11)12/h6-7,10H,3-5,9H2,1-2H3,(H,11,12)/t6-,7-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=38.6679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.309 g/mol  logS: -0.57628  SlogP: 0.0692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597785  Sterimol/B1: 2.67107  Sterimol/B2: 3.88359  Sterimol/B3: 3.98386
  Sterimol/B4: 4.04556  Sterimol/L: 14.0702 
 
 Surface and Volume Properties
  Accessible surface: 435.248  Positive charged surface: 282.748  Negative charged surface: 152.499  Volume: 207.375
  Hydrophobic surface: 187.88  Hydrophilic surface: 247.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.