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OTAVA-ZINC05013519

 MMsINC code: MMs02587168
Type: Neutral
Formula: C19H17N3O4S
SMILES:   S(=O)(=O)(Nc1c2c(cccc2)c(O)cc1)c1cc2N(C)C(=O)N(c2cc1)C
InChI:   InChI=1/C19H17N3O4S/c1-21-16-9-7-12(11-17(16)22(2)19(21)24)27(25,26)20-15-8-10-18(23)14-6-4-3-5-13(14)15/h3-11,20,23H,1-2H3

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Potential Energy
Epot(MMFF94)=78.7253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.428 g/mol  logS: -4.57234  SlogP: 3.3522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.28764  Sterimol/B1: 2.94698  Sterimol/B2: 3.97479  Sterimol/B3: 5.80455
  Sterimol/B4: 7.36108  Sterimol/L: 13.5492 
 
 Surface and Volume Properties
  Accessible surface: 582.113  Positive charged surface: 353.139  Negative charged surface: 219.772  Volume: 334.625
  Hydrophobic surface: 419.724  Hydrophilic surface: 162.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.