MMsINC Database Search


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MMsINC code: MMs02254331

Type: Ionized
Formula: C₁₀H₁₂NO₅S-

SMILES:

S(=O)(=O)(NCCOc1ccc(cc1)C(=O)[O-])C

InChI:

InChI=1/C10H13NO5S/c1-17(14,15)11-6-7-16-9-4-2-8(3-5-9)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)=15.7231 kcal/mol

Physical Properties
Molecular Weight: 258.274 g/mol	logS: -1.47357	SlogP: -1.0219	Reactive groups: 0

Topological Properties
Globularity: 0.0356897	Sterimol/B1: 2.46317	Sterimol/B2: 2.74608	Sterimol/B3: 4.34712
Sterimol/B4: 4.71728	Sterimol/L: 15.3952

Surface and Volume Properties
Accessible surface: 466.164	Positive charged surface: 233.254	Negative charged surface: 232.91	Volume: 218.625
Hydrophobic surface: 281.298	Hydrophilic surface: 184.866

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02254330
NCID-ZINC01601418