MMsINC Database Search


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MMsINC code: MMs02706287

Type: Neutral
Formula: C₁₂H₁₄N₂O₃S

SMILES:

S=C(Nc1cc(ccc1)C(O)=O)NC(=O)C(C)C

InChI:

InChI=1/C12H14N2O3S/c1-7(2)10(15)14-12(18)13-9-5-3-4-8(6-9)11(16)17/h3-7H,1-2H3,(H,16,17)(H2,13,14,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6161 kcal/mol

Physical Properties
Molecular Weight: 266.321 g/mol	logS: -3.43076	SlogP: 1.8538	Reactive groups: 0

Topological Properties
Globularity: 0.0244798	Sterimol/B1: 3.07074	Sterimol/B2: 3.12606	Sterimol/B3: 3.46288
Sterimol/B4: 5.58619	Sterimol/L: 14.8553

Surface and Volume Properties
Accessible surface: 485.563	Positive charged surface: 284.823	Negative charged surface: 200.74	Volume: 240.25
Hydrophobic surface: 249.655	Hydrophilic surface: 235.908

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

Ions/Tautomers related molecules

MMs02706288
PUBCHEM-ZINC00570123