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MMsINC code: MMs01026368

Type: Ionized
Formula: C₁₅H₁₆NO₂S-

SMILES:

s1c(CNc2cc(C)c(cc2)C)c(cc1C(=O)[O-])C

InChI:

InChI=1/C15H17NO2S/c1-9-4-5-12(6-10(9)2)16-8-14-11(3)7-13(19-14)15(17)18/h4-7,16H,8H2,1-3H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.527 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -4.24699	SlogP: 2.91536	Reactive groups: 0

Topological Properties
Globularity: 0.0873225	Sterimol/B1: 3.4225	Sterimol/B2: 4.31542	Sterimol/B3: 4.59259
Sterimol/B4: 5.07142	Sterimol/L: 16.3131

Surface and Volume Properties
Accessible surface: 523.691	Positive charged surface: 269.761	Negative charged surface: 253.93	Volume: 265.5
Hydrophobic surface: 416.082	Hydrophilic surface: 107.609

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01026367
CHEMDIV-ZINC06797861