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NIH-ZINC03017292

 MMsINC code: MMs02525579
Type: Neutral
Formula: C11H13NO3S
SMILES:   s1cccc1C(=O)N1CCCC1C(OC)=O
InChI:   InChI=1/C11H13NO3S/c1-15-11(14)8-4-2-6-12(8)10(13)9-5-3-7-16-9/h3,5,7-8H,2,4,6H2,1H3/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=60.4852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.295 g/mol  logS: -2.19224  SlogP: 1.5257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803287  Sterimol/B1: 2.38128  Sterimol/B2: 2.57305  Sterimol/B3: 3.67177
  Sterimol/B4: 7.09235  Sterimol/L: 13.2907 
 
 Surface and Volume Properties
  Accessible surface: 436.507  Positive charged surface: 275.747  Negative charged surface: 160.76  Volume: 216.125
  Hydrophobic surface: 379.232  Hydrophilic surface: 57.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.