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IBS-ZINC02291743

 MMsINC code: MMs01825208
Type: Neutral
Formula: C19H19N3O2S
SMILES:   S=C(NCc1ccccc1)NC(Cc1c2c([nH]c1)cccc2)C(O)=O
InChI:   InChI=1/C19H19N3O2S/c23-18(24)17(10-14-12-20-16-9-5-4-8-15(14)16)22-19(25)21-11-13-6-2-1-3-7-13/h1-9,12,17,20H,10-11H2,(H,23,24)(H2,21,22,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.446 g/mol  logS: -4.70398  SlogP: 3.09427  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.087327  Sterimol/B1: 3.74563  Sterimol/B2: 4.10135  Sterimol/B3: 4.88976
  Sterimol/B4: 7.86633  Sterimol/L: 16.2482 
 
 Surface and Volume Properties
  Accessible surface: 619.779  Positive charged surface: 342.197  Negative charged surface: 275.001  Volume: 335.375
  Hydrophobic surface: 419.076  Hydrophilic surface: 200.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 3  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


MMs01825209
IBS-ZINC02291743