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AURORAFEINCHEMIE-ZINC02106501

 MMsINC code: MMs00450167
Type: Neutral
Formula: C10H20N2O3S
SMILES:   S(CCC(NC(=O)NCC(C)C)C(O)=O)C
InChI:   InChI=1/C10H20N2O3S/c1-7(2)6-11-10(15)12-8(9(13)14)4-5-16-3/h7-8H,4-6H2,1-3H3,(H,13,14)(H2,11,12,15)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=-1.31792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.347 g/mol  logS: -1.52457  SlogP: 1.1479  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0714098  Sterimol/B1: 2.52931  Sterimol/B2: 3.95733  Sterimol/B3: 4.21555
  Sterimol/B4: 7.00395  Sterimol/L: 14.5241 
 
 Surface and Volume Properties
  Accessible surface: 510.588  Positive charged surface: 335.655  Negative charged surface: 174.933  Volume: 240.875
  Hydrophobic surface: 293.99  Hydrophilic surface: 216.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00450168
AURORAFEINCHEMIE-ZINC02106501