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VITASM-ZINC04733196

 MMsINC code: MMs03961620
Type: Neutral
Formula: C20H17NO4S
SMILES:   s1cccc1C(=O)Nc1cc2OCCOc2cc1C(O)c1ccccc1
InChI:   InChI=1/C20H17NO4S/c22-19(13-5-2-1-3-6-13)14-11-16-17(25-9-8-24-16)12-15(14)21-20(23)18-7-4-10-26-18/h1-7,10-12,19,22H,8-9H2,(H,21,23)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=105.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.425 g/mol  logS: -4.95006  SlogP: 3.9488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119686  Sterimol/B1: 2.29328  Sterimol/B2: 2.53363  Sterimol/B3: 5.75439
  Sterimol/B4: 8.52318  Sterimol/L: 15.7148 
 
 Surface and Volume Properties
  Accessible surface: 583.516  Positive charged surface: 322.48  Negative charged surface: 261.036  Volume: 332.5
  Hydrophobic surface: 494.974  Hydrophilic surface: 88.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.