MMsINC Database Search


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MMsINC code: MMs00783996

Type: Ionized
Formula: C₁₄H₁₂NO₃S-

SMILES:

s1cccc1CC(=O)NCc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C14H13NO3S/c16-13(8-12-2-1-7-19-12)15-9-10-3-5-11(6-4-10)14(17)18/h1-7H,8-9H2,(H,15,16)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7403 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -3.3969	SlogP: 1.23687	Reactive groups: 0

Topological Properties
Globularity: 0.0735236	Sterimol/B1: 3.25551	Sterimol/B2: 3.43212	Sterimol/B3: 3.74507
Sterimol/B4: 5.55888	Sterimol/L: 15.3345

Surface and Volume Properties
Accessible surface: 504.838	Positive charged surface: 243.951	Negative charged surface: 260.886	Volume: 249.75
Hydrophobic surface: 368.854	Hydrophilic surface: 135.984

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00783995
CHEMBRIDGE-ZINC04750575