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ANALYTICONDISCOVERY-ZINC04270664

 MMsINC code: MMs00035028
Type: Neutral
Formula: C11H14N2O3S
SMILES:   s1cccc1C(=O)N1CC(NCC1)C(OC)=O
InChI:   InChI=1/C11H14N2O3S/c1-16-11(15)8-7-13(5-4-12-8)10(14)9-3-2-6-17-9/h2-3,6,8,12H,4-5,7H2,1H3/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=84.5416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.31 g/mol  logS: -1.55564  SlogP: 0.3351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576913  Sterimol/B1: 2.81791  Sterimol/B2: 2.92119  Sterimol/B3: 3.44855
  Sterimol/B4: 5.61758  Sterimol/L: 14.7986 
 
 Surface and Volume Properties
  Accessible surface: 460.735  Positive charged surface: 302.512  Negative charged surface: 158.223  Volume: 226.75
  Hydrophobic surface: 364.593  Hydrophilic surface: 96.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.