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COMGENEX-ZINC06690238

 MMsINC code: MMs01185518
Type: Neutral
Formula: C19H19N3O3S
SMILES:   s1cccc1C(=O)NCCc1nc2cc(ccc2n1CC1CC1)C(O)=O
InChI:   InChI=1/C19H19N3O3S/c23-18(16-2-1-9-26-16)20-8-7-17-21-14-10-13(19(24)25)5-6-15(14)22(17)11-12-3-4-12/h1-2,5-6,9-10,12H,3-4,7-8,11H2,(H,20,23)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.445 g/mol  logS: -3.91069  SlogP: 3.44487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531226  Sterimol/B1: 3.13728  Sterimol/B2: 4.11178  Sterimol/B3: 4.2458
  Sterimol/B4: 6.46457  Sterimol/L: 19.5712 
 
 Surface and Volume Properties
  Accessible surface: 630.558  Positive charged surface: 349.35  Negative charged surface: 281.208  Volume: 343
  Hydrophobic surface: 432.375  Hydrophilic surface: 198.183
 
 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


MMs01185519
COMGENEX-ZINC06690238