MMsINC Database Search


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MMsINC code: MMs00396635

Type: Ionized
Formula: C₁₂H₁₂NO₂S-

SMILES:

S(C(CC)C(=O)[O-])c1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H13NO2S/c1-2-10(12(14)15)16-11-7-13-9-6-4-3-5-8(9)11/h3-7,10,13H,2H2,1H3,(H,14,15)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5026 kcal/mol

Physical Properties
Molecular Weight: 234.299 g/mol	logS: -3.48145	SlogP: 1.7885	Reactive groups: 0

Topological Properties
Globularity: 0.0853474	Sterimol/B1: 2.25853	Sterimol/B2: 3.1418	Sterimol/B3: 5.10941
Sterimol/B4: 5.63394	Sterimol/L: 13.6487

Surface and Volume Properties
Accessible surface: 439.642	Positive charged surface: 230.345	Negative charged surface: 203.324	Volume: 219.125
Hydrophobic surface: 284.773	Hydrophilic surface: 154.869

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:

MMs00396634
ASINEX-ZINC04892988