MMsINC Database Search


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MMsINC code: MMs02568465

Type: Tautomer
Formula: C₁₄H₁₄N₂O₃S

SMILES:

s1cc(-c2ccccc2)c(C(=O)NC(C(O)=O)C)c1N

InChI:

InChI=1/C14H14N2O3S/c1-8(14(18)19)16-13(17)11-10(7-20-12(11)15)9-5-3-2-4-6-9/h2-8H,15H2,1H3,(H,16,17)(H,18,19)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9636 kcal/mol

Physical Properties
Molecular Weight: 290.343 g/mol	logS: -3.96633	SlogP: 2.2002	Reactive groups: 0

Topological Properties
Globularity: 0.1641	Sterimol/B1: 2.59013	Sterimol/B2: 3.29344	Sterimol/B3: 3.8967
Sterimol/B4: 8.46504	Sterimol/L: 12.0811

Surface and Volume Properties
Accessible surface: 490.117	Positive charged surface: 265.616	Negative charged surface: 224.501	Volume: 262.625
Hydrophobic surface: 299.799	Hydrophilic surface: 190.318

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	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:

MMs02568463
OTAVA-ZINC01930614