MMsINC Database Search


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MMsINC code: MMs00342096

Type: Ionized
Formula: C₁₀H₁₂NO₄S-

SMILES:

S(=O)(=O)(NC)c1ccc(cc1)CCC(=O)[O-]

InChI:

InChI=1/C10H13NO4S/c1-11-16(14,15)9-5-2-8(3-6-9)4-7-10(12)13/h2-3,5-6,11H,4,7H2,1H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.52566 kcal/mol

Physical Properties
Molecular Weight: 242.275 g/mol	logS: -1.3961	SlogP: -0.72283	Reactive groups: 0

Topological Properties
Globularity: 0.0869737	Sterimol/B1: 2.55497	Sterimol/B2: 2.78312	Sterimol/B3: 4.57929
Sterimol/B4: 4.62539	Sterimol/L: 14.3185

Surface and Volume Properties
Accessible surface: 441.923	Positive charged surface: 247.1	Negative charged surface: 194.824	Volume: 210
Hydrophobic surface: 254.966	Hydrophilic surface: 186.957

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:

MMs00342095
ASINEX-ZINC04488428