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PUBCHEM-ZINC05821701

 MMsINC code: MMs03400752
Type: Neutral
Formula: C10H22N2O3S
SMILES:   S(=O)(=[NH])(C(CCCC)C)CCC(N)C(O)=O
InChI:   InChI=1/C10H22N2O3S/c1-3-4-5-8(2)16(12,15)7-6-9(11)10(13)14/h8-9,12H,3-7,11H2,1-2H3,(H,13,14)/t8-,9-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=48.6052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.363 g/mol  logS: -1.60672  SlogP: 0.8494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609808  Sterimol/B1: 2.49935  Sterimol/B2: 2.94099  Sterimol/B3: 3.88455
  Sterimol/B4: 6.83592  Sterimol/L: 14.9631 
 
 Surface and Volume Properties
  Accessible surface: 489.29  Positive charged surface: 328.623  Negative charged surface: 160.666  Volume: 240.25
  Hydrophobic surface: 248.009  Hydrophilic surface: 241.281
 
 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.