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PUBCHEM-ZINC02971286

 MMsINC code: MMs02969670
Type: Neutral
Formula: C18H13NO4S2
SMILES:   S1\C(=C\c2oc(cc2)-c2ccccc2C(O)=O)\C(=O)N(CC=C)C1=S
InChI:   InChI=1/C18H13NO4S2/c1-2-9-19-16(20)15(25-18(19)24)10-11-7-8-14(23-11)12-5-3-4-6-13(12)17(21)22/h2-8,10H,1,9H2,(H,21,22)/b15-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.437 g/mol  logS: -6.85033  SlogP: 4.032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769188  Sterimol/B1: 2.45447  Sterimol/B2: 4.02239  Sterimol/B3: 5.55906
  Sterimol/B4: 6.77974  Sterimol/L: 16.3961 
 
 Surface and Volume Properties
  Accessible surface: 588.932  Positive charged surface: 297.604  Negative charged surface: 291.328  Volume: 327
  Hydrophobic surface: 348.176  Hydrophilic surface: 240.756
 
 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


MMs02969671
PUBCHEM-ZINC02971286