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OTAVA-ZINC05372658

 MMsINC code: MMs02593420
Type: Neutral
Formula: C19H13N3O3S
SMILES:   S1\C(=C\c2c3c([nH]c2)cccc3)\C(=O)N=C1Nc1ccccc1C(O)=O
InChI:   InChI=1/C19H13N3O3S/c23-17-16(9-11-10-20-14-7-3-1-5-12(11)14)26-19(22-17)21-15-8-4-2-6-13(15)18(24)25/h1-10,20H,(H,24,25)(H,21,22,23)/b16-9+

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Potential Energy
Epot(MMFF94)=89.7983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.397 g/mol  logS: -5.26859  SlogP: 3.9485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302067  Sterimol/B1: 2.15578  Sterimol/B2: 3.73338  Sterimol/B3: 4.58478
  Sterimol/B4: 5.44293  Sterimol/L: 18.5768 
 
 Surface and Volume Properties
  Accessible surface: 589.848  Positive charged surface: 302.174  Negative charged surface: 282.421  Volume: 316.625
  Hydrophobic surface: 365.419  Hydrophilic surface: 224.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02593421
OTAVA-ZINC05372658