MMsINC Database Search


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MMsINC code: MMs02549629

Type: Ionized
Formula: C₁₃H₁₂NO₂S-

SMILES:

s1cccc1C(Nc1ccc(cc1)C)C(=O)[O-]

InChI:

InChI=1/C13H13NO2S/c1-9-4-6-10(7-5-9)14-12(13(15)16)11-3-2-8-17-11/h2-8,12,14H,1H3,(H,15,16)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8942 kcal/mol

Physical Properties
Molecular Weight: 246.31 g/mol	logS: -3.48612	SlogP: 2.05512	Reactive groups: 0

Topological Properties
Globularity: 0.0603174	Sterimol/B1: 2.57374	Sterimol/B2: 3.88788	Sterimol/B3: 4.54997
Sterimol/B4: 4.93095	Sterimol/L: 14.5378

Surface and Volume Properties
Accessible surface: 465.4	Positive charged surface: 215.524	Negative charged surface: 249.876	Volume: 232.125
Hydrophobic surface: 384.218	Hydrophilic surface: 81.182

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:

MMs02549628
OAKWOOD-ZINC04244958