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ACROSORGANICS-ZINC01529987

 MMsINC code: MMs00008900
Type: Neutral
Formula: C8H18N2O3S
SMILES:   S(=O)(=[NH])(CCC(N)C(O)=O)CCCC
InChI:   InChI=1/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12)/t7-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=36.7942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.309 g/mol  logS: -0.76429  SlogP: 0.0708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579533  Sterimol/B1: 3.06885  Sterimol/B2: 3.4507  Sterimol/B3: 3.69744
  Sterimol/B4: 4.00234  Sterimol/L: 15.2688 
 
 Surface and Volume Properties
  Accessible surface: 447.505  Positive charged surface: 296.84  Negative charged surface: 150.666  Volume: 207
  Hydrophobic surface: 211.915  Hydrophilic surface: 235.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.