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ASINEX-ZINC03648577

 MMsINC code: MMs00289488
Type: Ionized
Formula: C10H15N2O3S-
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)/p-1

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Potential Energy
Epot(MMFF94)=-15.2513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.307 g/mol  logS: -2.70061  SlogP: -0.0942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200405  Sterimol/B1: 2.38886  Sterimol/B2: 2.39737  Sterimol/B3: 3.41067
  Sterimol/B4: 4.13616  Sterimol/L: 17.5302 
 
 Surface and Volume Properties
  Accessible surface: 487.063  Positive charged surface: 300.836  Negative charged surface: 186.228  Volume: 221.75
  Hydrophobic surface: 245.843  Hydrophilic surface: 241.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00289487
ASINEX-ZINC03648577