MMsINC Database Search


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MMsINC code: MMs00076851

Type: Ionized
Formula: C₉H₁₀NO₄S-

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.2031 kcal/mol

Physical Properties
Molecular Weight: 228.248 g/mol	logS: -1.52829	SlogP: -0.6996	Reactive groups: 0

Topological Properties
Globularity: 0.159349	Sterimol/B1: 2.16647	Sterimol/B2: 2.41752	Sterimol/B3: 4.75193
Sterimol/B4: 4.87765	Sterimol/L: 11.3407

Surface and Volume Properties
Accessible surface: 393.877	Positive charged surface: 211.717	Negative charged surface: 182.16	Volume: 193.75
Hydrophobic surface: 240.444	Hydrophilic surface: 153.433

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00076850
ASINEX-ZINC00112604