MMsINC Database Search


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MMsINC code: MMs02248363

Type: Ionized
Formula: C₁₀H₁₂NO₄S-

SMILES:

S(=O)(=O)(NCCC(=O)[O-])Cc1ccccc1

InChI:

InChI=1/C10H13NO4S/c12-10(13)6-7-11-16(14,15)8-9-4-2-1-3-5-9/h1-5,11H,6-8H2,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.03032 kcal/mol

Physical Properties
Molecular Weight: 242.275 g/mol	logS: -1.30511	SlogP: -0.4876	Reactive groups: 0

Topological Properties
Globularity: 0.0493106	Sterimol/B1: 2.85782	Sterimol/B2: 3.53478	Sterimol/B3: 3.72381
Sterimol/B4: 4.09359	Sterimol/L: 15.3628

Surface and Volume Properties
Accessible surface: 443.553	Positive charged surface: 228.478	Negative charged surface: 215.076	Volume: 209.25
Hydrophobic surface: 265.421	Hydrophilic surface: 178.132

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:

MMs02248362
NCID-ZINC01593998