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CHEMSTAR-ZINC03037609

 MMsINC code: MMs01082783
Type: Neutral
Formula: C21H13NO5S
SMILES:   S1\C(=C\c2oc(cc2)-c2ccc(cc2)C(O)=O)\C(=O)N(c2ccccc2)C1=O
InChI:   InChI=1/C21H13NO5S/c23-19-18(28-21(26)22(19)15-4-2-1-3-5-15)12-16-10-11-17(27-16)13-6-8-14(9-7-13)20(24)25/h1-12H,(H,24,25)/b18-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.403 g/mol  logS: -6.92468  SlogP: 4.8857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228363  Sterimol/B1: 3.62213  Sterimol/B2: 3.62334  Sterimol/B3: 4.17448
  Sterimol/B4: 6.87045  Sterimol/L: 20.3746 
 
 Surface and Volume Properties
  Accessible surface: 628.493  Positive charged surface: 302.854  Negative charged surface: 325.639  Volume: 344.25
  Hydrophobic surface: 428.395  Hydrophilic surface: 200.098
 
 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


MMs01082784
CHEMSTAR-ZINC03037609