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CHEMBRIDGE-ZINC04554892

 MMsINC code: MMs00771593
Type: Neutral
Formula: C18H19NO3S
SMILES:   s1cccc1C(=O)CC1(O)c2c(N(CCCC)C1=O)cccc2
InChI:   InChI=1/C18H19NO3S/c1-2-3-10-19-14-8-5-4-7-13(14)18(22,17(19)21)12-15(20)16-9-6-11-23-16/h4-9,11,22H,2-3,10,12H2,1H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=66.4217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.42 g/mol  logS: -4.23288  SlogP: 3.6669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131623  Sterimol/B1: 2.17526  Sterimol/B2: 2.88881  Sterimol/B3: 4.9221
  Sterimol/B4: 9.99217  Sterimol/L: 14.108 
 
 Surface and Volume Properties
  Accessible surface: 572.403  Positive charged surface: 326.146  Negative charged surface: 246.256  Volume: 312.5
  Hydrophobic surface: 477.214  Hydrophilic surface: 95.189
 
 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.