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PUBCHEM-ZINC03821510

 MMsINC code: MMs03077230
Type: Neutral
Formula: C19H21N3O6S
SMILES:   S(=O)(=O)(N1CN(Cc2ccccc2)C(=O)CC1C(=O)NO)c1ccc(OC)cc1
InChI:   InChI=1/C19H21N3O6S/c1-28-15-7-9-16(10-8-15)29(26,27)22-13-21(12-14-5-3-2-4-6-14)18(23)11-17(22)19(24)20-25/h2-10,17,25H,11-13H2,1H3,(H,20,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.458 g/mol  logS: -3.00151  SlogP: 1.2163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128981  Sterimol/B1: 2.01465  Sterimol/B2: 3.76353  Sterimol/B3: 5.13217
  Sterimol/B4: 11.1047  Sterimol/L: 16.5782 
 
 Surface and Volume Properties
  Accessible surface: 629.395  Positive charged surface: 390.783  Negative charged surface: 238.612  Volume: 362.375
  Hydrophobic surface: 441.233  Hydrophilic surface: 188.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.