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ENAMINE-ZINC03316323

 MMsINC code: MMs01367128
Type: Neutral
Formula: C14H19NO3S
SMILES:   s1cccc1C(OCC(=O)NC1CCCCCC1)=O
InChI:   InChI=1/C14H19NO3S/c16-13(15-11-6-3-1-2-4-7-11)10-18-14(17)12-8-5-9-19-12/h5,8-9,11H,1-4,6-7,10H2,(H,15,16)

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Potential Energy
Epot(MMFF94)=49.9464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.376 g/mol  logS: -3.73221  SlogP: 2.7439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398654  Sterimol/B1: 3.2771  Sterimol/B2: 3.47277  Sterimol/B3: 3.53209
  Sterimol/B4: 4.32635  Sterimol/L: 17.4359 
 
 Surface and Volume Properties
  Accessible surface: 528.954  Positive charged surface: 323.212  Negative charged surface: 205.742  Volume: 267.375
  Hydrophobic surface: 443.891  Hydrophilic surface: 85.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.