MMsINC Database Search


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MMsINC code: MMs02549490

Type: Ionized
Formula: C₁₄H₁₄NO₂S-

SMILES:

s1cccc1C(Nc1cc(cc(c1)C)C)C(=O)[O-]

InChI:

InChI=1/C14H15NO2S/c1-9-6-10(2)8-11(7-9)15-13(14(16)17)12-4-3-5-18-12/h3-8,13,15H,1-2H3,(H,16,17)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3509 kcal/mol

Physical Properties
Molecular Weight: 260.337 g/mol	logS: -3.96004	SlogP: 2.36354	Reactive groups: 0

Topological Properties
Globularity: 0.0655094	Sterimol/B1: 2.22981	Sterimol/B2: 2.59002	Sterimol/B3: 4.98661
Sterimol/B4: 7.34344	Sterimol/L: 13.7637

Surface and Volume Properties
Accessible surface: 496.233	Positive charged surface: 241.104	Negative charged surface: 255.129	Volume: 249.125
Hydrophobic surface: 414.76	Hydrophilic surface: 81.473

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

search links for this molecule:

Parent related molecule:

MMs02549489
OAKWOOD-ZINC04244779