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MMsINC code: MMs01026380

Type: Neutral
Formula: C₁₄H₁₅NO₃S

SMILES:

s1c(CNc2ccccc2OC)c(cc1C(O)=O)C

InChI:

InChI=1/C14H15NO3S/c1-9-7-12(14(16)17)19-13(9)8-15-10-5-3-4-6-11(10)18-2/h3-7,15H,8H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9877 kcal/mol

Physical Properties
Molecular Weight: 277.344 g/mol	logS: -3.08908	SlogP: 3.64182	Reactive groups: 0

Topological Properties
Globularity: 0.113538	Sterimol/B1: 2.08325	Sterimol/B2: 3.04102	Sterimol/B3: 5.8766
Sterimol/B4: 6.54542	Sterimol/L: 15.1523

Surface and Volume Properties
Accessible surface: 514.185	Positive charged surface: 307.329	Negative charged surface: 206.856	Volume: 259.375
Hydrophobic surface: 395.3	Hydrophilic surface: 118.885

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01026381
CHEMDIV-ZINC06797869