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PUBCHEM-ZINC06897014

 MMsINC code: MMs03894592
Type: Neutral
Formula: C20H14N2O4S
SMILES:   S1C(Nc2ccccc2C(O)=O)C(=O)N(c2c3c(ccc2)cccc3)C1=O
InChI:   InChI=1/C20H14N2O4S/c23-18-17(21-15-10-4-3-9-14(15)19(24)25)27-20(26)22(18)16-11-5-7-12-6-1-2-8-13(12)16/h1-11,17,21H,(H,24,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.408 g/mol  logS: -6.38378  SlogP: 4.176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465676  Sterimol/B1: 2.17915  Sterimol/B2: 3.10658  Sterimol/B3: 5.5395
  Sterimol/B4: 6.96066  Sterimol/L: 16.441 
 
 Surface and Volume Properties
  Accessible surface: 586.896  Positive charged surface: 275.235  Negative charged surface: 304.755  Volume: 329.875
  Hydrophobic surface: 389.458  Hydrophilic surface: 197.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03894593
PUBCHEM-ZINC06897014