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MDPI-ZINC04701079

 MMsINC code: MMs02187547
Type: Ionized
Formula: C23H17N2O5S-
SMILES:   S(=O)(=O)([O-])c1ccccc1\N=C(\C)/C=1C(=O)N(c2c(cccc2)C=1O)c1c
cccc1
InChI:   InChI=1/C23H18N2O5S/c1-15(24-18-12-6-8-14-20(18)31(28,29)30)21-22(26)17-11-5-7-13-19(17)25(23(21)27)16-9-3-2-4-10-16/h2-14,26H,1H3,(H,28,29,30)/p-1/b24-15+

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Potential Energy
Epot(MMFF94)=98.8471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.464 g/mol  logS: -5.99566  SlogP: 4.3307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062165  Sterimol/B1: 2.21087  Sterimol/B2: 4.40727  Sterimol/B3: 4.99658
  Sterimol/B4: 7.4109  Sterimol/L: 16.5165 
 
 Surface and Volume Properties
  Accessible surface: 643.681  Positive charged surface: 312.926  Negative charged surface: 330.755  Volume: 381.5
  Hydrophobic surface: 519.79  Hydrophilic surface: 123.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 3  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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Parent related molecule:


MMs02187546
MDPI-ZINC04701079