MMsINC Database Search


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MMsINC code: MMs00623759

Type: Ionized
Formula: C₁₄H₁₇N₂O₃S-

SMILES:

S=C(Nc1cccc(C(=O)[O-])c1C)NC(=O)C(C)(C)C

InChI:

InChI=1/C14H18N2O3S/c1-8-9(11(17)18)6-5-7-10(8)15-13(20)16-12(19)14(2,3)4/h5-7H,1-4H3,(H,17,18)(H2,15,16,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.138 kcal/mol

Physical Properties
Molecular Weight: 293.367 g/mol	logS: -4.05345	SlogP: 1.21762	Reactive groups: 0

Topological Properties
Globularity: 0.0550911	Sterimol/B1: 2.16623	Sterimol/B2: 3.83096	Sterimol/B3: 3.94817
Sterimol/B4: 6.69437	Sterimol/L: 15.8291

Surface and Volume Properties
Accessible surface: 529.674	Positive charged surface: 272.984	Negative charged surface: 256.69	Volume: 279.625
Hydrophobic surface: 311.077	Hydrophilic surface: 218.597

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs00623758
CHEMBRIDGE-ZINC00463276