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MMsINC code: MMs01026280

Type: Neutral
Formula: C₁₄H₁₅NO₂S

SMILES:

s1c(ccc1C(O)=O)CNc1ccccc1CC

InChI:

InChI=1/C14H15NO2S/c1-2-10-5-3-4-6-12(10)15-9-11-7-8-13(18-11)14(16)17/h3-8,15H,2,9H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7849 kcal/mol

Physical Properties
Molecular Weight: 261.345 g/mol	logS: -3.55392	SlogP: 3.88717	Reactive groups: 0

Topological Properties
Globularity: 0.0745687	Sterimol/B1: 2.43762	Sterimol/B2: 3.00809	Sterimol/B3: 3.89145
Sterimol/B4: 7.03711	Sterimol/L: 15.2491

Surface and Volume Properties
Accessible surface: 499.378	Positive charged surface: 273.145	Negative charged surface: 226.234	Volume: 251.125
Hydrophobic surface: 369.421	Hydrophilic surface: 129.957

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

MMs01026281
CHEMDIV-ZINC06797800