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PUBCHEM-ZINC02891582

 MMsINC code: MMs02955262
Type: Neutral
Formula: C20H13NO3S2
SMILES:   S1\C(=C\c2c3c(cc4c2cccc4)cccc3)\C(=O)N(CC(O)=O)C1=S
InChI:   InChI=1/C20H13NO3S2/c22-18(23)11-21-19(24)17(26-20(21)25)10-16-14-7-3-1-5-12(14)9-13-6-2-4-8-15(13)16/h1-10H,11H2,(H,22,23)/b17-10+

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Potential Energy
Epot(MMFF94)=119.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -7.98955  SlogP: 4.2788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870919  Sterimol/B1: 2.84004  Sterimol/B2: 4.26899  Sterimol/B3: 4.89679
  Sterimol/B4: 6.68538  Sterimol/L: 14.7913 
 
 Surface and Volume Properties
  Accessible surface: 565.516  Positive charged surface: 247.608  Negative charged surface: 300.412  Volume: 331.5
  Hydrophobic surface: 353.447  Hydrophilic surface: 212.069
 
 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


MMs02955263
PUBCHEM-ZINC02891582