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OTAVA-ZINC05234564

 MMsINC code: MMs02589659
Type: Neutral
Formula: C19H15N3O4S
SMILES:   S(=O)(=O)(Nc1ccc(N=Nc2ccccc2)cc1)c1cc(ccc1)C(O)=O
InChI:   InChI=1/C19H15N3O4S/c23-19(24)14-5-4-8-18(13-14)27(25,26)22-17-11-9-16(10-12-17)21-20-15-6-2-1-3-7-15/h1-13,22H,(H,23,24)/b21-20+

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Potential Energy
Epot(MMFF94)=69.6989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.412 g/mol  logS: -4.90892  SlogP: 4.601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928008  Sterimol/B1: 3.79186  Sterimol/B2: 3.82681  Sterimol/B3: 4.31264
  Sterimol/B4: 5.99185  Sterimol/L: 18.1312 
 
 Surface and Volume Properties
  Accessible surface: 629.141  Positive charged surface: 319.058  Negative charged surface: 310.083  Volume: 335.625
  Hydrophobic surface: 450.596  Hydrophilic surface: 178.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs02589660
OTAVA-ZINC05234564