MMsINC Database Search


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MMsINC code: MMs02258296

Type: Ionized
Formula: C₉H₁₀NO₄S-

SMILES:

S(=O)(=O)([O-])c1cc(C)c(NC(=O)C)cc1

InChI:

InChI=1/C9H11NO4S/c1-6-5-8(15(12,13)14)3-4-9(6)10-7(2)11/h3-5H,1-2H3,(H,10,11)(H,12,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7704 kcal/mol

Physical Properties
Molecular Weight: 228.248 g/mol	logS: -1.87639	SlogP: 0.85752	Reactive groups: 0

Topological Properties
Globularity: 0.0307892	Sterimol/B1: 2.25731	Sterimol/B2: 2.66781	Sterimol/B3: 3.22129
Sterimol/B4: 6.38715	Sterimol/L: 12.771

Surface and Volume Properties
Accessible surface: 409.776	Positive charged surface: 179.202	Negative charged surface: 230.574	Volume: 192.125
Hydrophobic surface: 249.583	Hydrophilic surface: 160.193

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 3	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:

MMs02258295
NCID-ZINC01606309