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CHEMDIV-ZINC02497239

 MMsINC code: MMs00881766
Type: Neutral
Formula: C20H19NO4S
SMILES:   S(=O)(=O)(Nc1cc2c3c(oc2cc1)CCCC3=O)c1ccc(cc1)CC
InChI:   InChI=1/C20H19NO4S/c1-2-13-6-9-15(10-7-13)26(23,24)21-14-8-11-18-16(12-14)20-17(22)4-3-5-19(20)25-18/h6-12,21H,2-5H2,1H3

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Potential Energy
Epot(MMFF94)=52.349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.441 g/mol  logS: -6.20658  SlogP: 4.31494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125402  Sterimol/B1: 2.50089  Sterimol/B2: 3.7018  Sterimol/B3: 4.97881
  Sterimol/B4: 7.9698  Sterimol/L: 15.8432 
 
 Surface and Volume Properties
  Accessible surface: 603.736  Positive charged surface: 351.636  Negative charged surface: 248.096  Volume: 332.625
  Hydrophobic surface: 450.113  Hydrophilic surface: 153.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.