MMsINC Database Search


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MMsINC code: MMs02110661

Type: Ionized
Formula: C₁₂H₁₄NO₄S-

SMILES:

S(CC(=O)NCc1ccc(OC)cc1)CC(=O)[O-]

InChI:

InChI=1/C12H15NO4S/c1-17-10-4-2-9(3-5-10)6-13-11(14)7-18-8-12(15)16/h2-5H,6-8H2,1H3,(H,13,14)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0068 kcal/mol

Physical Properties
Molecular Weight: 268.313 g/mol	logS: -2.82956	SlogP: 0.0609	Reactive groups: 0

Topological Properties
Globularity: 0.0768915	Sterimol/B1: 2.35063	Sterimol/B2: 3.28908	Sterimol/B3: 4.83118
Sterimol/B4: 5.47275	Sterimol/L: 17.3634

Surface and Volume Properties
Accessible surface: 514.377	Positive charged surface: 304.987	Negative charged surface: 209.39	Volume: 244.625
Hydrophobic surface: 326.093	Hydrophilic surface: 188.284

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02110660
KEYORGANICS-ZINC02557490