MMsINC Database Search


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MMsINC code: MMs02248362

Type: Neutral
Formula: C₁₀H₁₃NO₄S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.58187 kcal/mol

Physical Properties
Molecular Weight: 243.283 g/mol	logS: -1.04466	SlogP: 0.8471	Reactive groups: 0

Topological Properties
Globularity: 0.0423541	Sterimol/B1: 2.95624	Sterimol/B2: 3.46452	Sterimol/B3: 3.60382
Sterimol/B4: 4.4935	Sterimol/L: 15.3827

Surface and Volume Properties
Accessible surface: 451.408	Positive charged surface: 253.652	Negative charged surface: 197.755	Volume: 210.875
Hydrophobic surface: 274.826	Hydrophilic surface: 176.582

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02248363
NCID-ZINC01593998