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MMsINC code: MMs02679419

Type: Neutral
Formula: C₁₈H₁₅NO₂S

SMILES:

S(Cc1ccc(cc1)C(O)=O)c1nc2c(cc1C)cccc2

InChI:

InChI=1/C18H15NO2S/c1-12-10-15-4-2-3-5-16(15)19-17(12)22-11-13-6-8-14(9-7-13)18(20)21/h2-10H,11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1942 kcal/mol

Physical Properties
Molecular Weight: 309.389 g/mol	logS: -5.20385	SlogP: 4.80012	Reactive groups: 0

Topological Properties
Globularity: 0.0446124	Sterimol/B1: 2.10436	Sterimol/B2: 3.5426	Sterimol/B3: 3.7411
Sterimol/B4: 8.26429	Sterimol/L: 18.0145

Surface and Volume Properties
Accessible surface: 555.336	Positive charged surface: 306.816	Negative charged surface: 242.928	Volume: 292.875
Hydrophobic surface: 416.913	Hydrophilic surface: 138.423

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02679420
PUBCHEM-ZINC00416358