MMsINC Database Search


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MMsINC code: MMs00112434

Type: Ionized
Formula: C₁₂H₁₄N₂O₂S

SMILES:

s1c2c([n+](CC[O-])c1C)cc(NC(=O)C)cc2

InChI:

InChI=1/C12H14N2O2S/c1-8(16)13-10-3-4-12-11(7-10)14(5-6-15)9(2)17-12/h3-4,7H,5-6H2,1-2H3,(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9823 kcal/mol

Physical Properties
Molecular Weight: 250.322 g/mol	logS: -2.01033	SlogP: 2.15252	Reactive groups: 0

Topological Properties
Globularity: 0.0345938	Sterimol/B1: 2.50457	Sterimol/B2: 3.16179	Sterimol/B3: 4.42412
Sterimol/B4: 6.27763	Sterimol/L: 14.1749

Surface and Volume Properties
Accessible surface: 460.267	Positive charged surface: 248.543	Negative charged surface: 211.723	Volume: 233.125
Hydrophobic surface: 339.561	Hydrophilic surface: 120.706

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

MMs00112433
ASINEX-ZINC00297003