MMsINC Database Search


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MMsINC code: MMs01536317

Type: Ionized
Formula: C₁₀H₁₂NO₄S-

SMILES:

S(=O)(=O)(NCCc1ccc(cc1)C(=O)[O-])C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.4735 kcal/mol

Physical Properties
Molecular Weight: 242.275 g/mol	logS: -1.45822	SlogP: -0.85823	Reactive groups: 0

Topological Properties
Globularity: 0.0806266	Sterimol/B1: 2.12076	Sterimol/B2: 2.77604	Sterimol/B3: 4.60905
Sterimol/B4: 4.67329	Sterimol/L: 14.6803

Surface and Volume Properties
Accessible surface: 447.363	Positive charged surface: 213.147	Negative charged surface: 234.216	Volume: 211.875
Hydrophobic surface: 261.244	Hydrophilic surface: 186.119

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:

MMs01536316
ENAMINE-ZINC04219184