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MMsINC code: MMs03786011

Type: Neutral
Formula: C₁₆H₁₅NO₂S

SMILES:

s1cc(cc1)C(CC(O)=O)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C16H15NO2S/c1-17-9-14(12-4-2-3-5-15(12)17)13(8-16(18)19)11-6-7-20-10-11/h2-7,9-10,13H,8H2,1H3,(H,18,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1127 kcal/mol

Physical Properties
Molecular Weight: 285.367 g/mol	logS: -2.77779	SlogP: 4.2056	Reactive groups: 0

Topological Properties
Globularity: 0.243785	Sterimol/B1: 2.30074	Sterimol/B2: 4.40964	Sterimol/B3: 5.25896
Sterimol/B4: 7.78753	Sterimol/L: 12.6231

Surface and Volume Properties
Accessible surface: 504.648	Positive charged surface: 276.101	Negative charged surface: 223.772	Volume: 271.25
Hydrophobic surface: 411.534	Hydrophilic surface: 93.114

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

MMs03786012
PUBCHEM-ZINC06534028