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ASINEX-ZINC03648577

 MMsINC code: MMs00289487
Type: Neutral
Formula: C10H16N2O3S
SMILES:   S1CC(=O)N=C1NCCCCCCC(O)=O
InChI:   InChI=1/C10H16N2O3S/c13-8-7-16-10(12-8)11-6-4-2-1-3-5-9(14)15/h1-7H2,(H,14,15)(H,11,12,13)

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Potential Energy
Epot(MMFF94)=-11.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.315 g/mol  logS: -2.44016  SlogP: 1.2405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186596  Sterimol/B1: 2.38266  Sterimol/B2: 2.38345  Sterimol/B3: 3.62239
  Sterimol/B4: 4.07923  Sterimol/L: 17.8039 
 
 Surface and Volume Properties
  Accessible surface: 493.885  Positive charged surface: 329.603  Negative charged surface: 164.282  Volume: 224.625
  Hydrophobic surface: 248.802  Hydrophilic surface: 245.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00289488
ASINEX-ZINC03648577