MMsINC Database Search


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MMsINC code: MMs03257176

Type: Neutral
Formula: C₂₁H₁₆N₂O₃S

SMILES:

s1cccc1C(Nc1ccccc1C(O)=O)c1ccc2c(nccc2)c1O

InChI:

InChI=1/C21H16N2O3S/c24-20-15(10-9-13-5-3-11-22-18(13)20)19(17-8-4-12-27-17)23-16-7-2-1-6-14(16)21(25)26/h1-12,19,23-24H,(H,25,26)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.028 kcal/mol

Physical Properties
Molecular Weight: 376.436 g/mol	logS: -4.7198	SlogP: 4.9971	Reactive groups: 0

Topological Properties
Globularity: 0.152914	Sterimol/B1: 2.36212	Sterimol/B2: 5.32178	Sterimol/B3: 6.44774
Sterimol/B4: 6.84124	Sterimol/L: 15.9629

Surface and Volume Properties
Accessible surface: 599.758	Positive charged surface: 327.808	Negative charged surface: 266.075	Volume: 344
Hydrophobic surface: 468.608	Hydrophilic surface: 131.15

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03257177
PUBCHEM-ZINC05394971