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ASINEX-ZINC00415185

 MMsINC code: MMs00130890
Type: Neutral
Formula: C18H14N2O3S
SMILES:   S(CC(=O)Nc1c2c(ccc1)cccc2)c1ncccc1C(O)=O
InChI:   InChI=1/C18H14N2O3S/c21-16(11-24-17-14(18(22)23)8-4-10-19-17)20-15-9-3-6-12-5-1-2-7-13(12)15/h1-10H,11H2,(H,20,21)(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.387 g/mol  logS: -5.30311  SlogP: 3.6638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124805  Sterimol/B1: 2.10158  Sterimol/B2: 3.20384  Sterimol/B3: 3.24048
  Sterimol/B4: 6.58141  Sterimol/L: 17.3516 
 
 Surface and Volume Properties
  Accessible surface: 571.037  Positive charged surface: 330.381  Negative charged surface: 230.299  Volume: 304.875
  Hydrophobic surface: 419.16  Hydrophilic surface: 151.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00130891
ASINEX-ZINC00415185