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OTAVA-ZINC05372890

 MMsINC code: MMs02593509
Type: Neutral
Formula: C18H12N2O5S
SMILES:   S1\C(=C\c2ccc(cc2)C(O)=O)\C(=O)N=C1Nc1ccccc1C(O)=O
InChI:   InChI=1/C18H12N2O5S/c21-15-14(9-10-5-7-11(8-6-10)16(22)23)26-18(20-15)19-13-4-2-1-3-12(13)17(24)25/h1-9H,(H,22,23)(H,24,25)(H,19,20,21)/b14-9-

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Potential Energy
Epot(MMFF94)=109.948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.369 g/mol  logS: -4.94809  SlogP: 3.1654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00994067  Sterimol/B1: 2.37885  Sterimol/B2: 2.93206  Sterimol/B3: 4.42074
  Sterimol/B4: 6.32026  Sterimol/L: 18.6196 
 
 Surface and Volume Properties
  Accessible surface: 589.476  Positive charged surface: 300.76  Negative charged surface: 288.716  Volume: 310.875
  Hydrophobic surface: 305.886  Hydrophilic surface: 283.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02593510
OTAVA-ZINC05372890