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MMsINC code: MMs02904627

Type: Ionized
Formula: C₁₁H₁₀NO₄S-

SMILES:

S(=O)(=O)([O-])c1cc(O)c2cc(NC)ccc2c1

InChI:

InChI=1/C11H11NO4S/c1-12-8-3-2-7-4-9(17(14,15)16)6-11(13)10(7)5-8/h2-6,12-13H,1H3,(H,14,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1525 kcal/mol

Physical Properties
Molecular Weight: 252.27 g/mol	logS: -2.81886	SlogP: 1.4912	Reactive groups: 0

Topological Properties
Globularity: 0.016781	Sterimol/B1: 2.56859	Sterimol/B2: 3.22626	Sterimol/B3: 4.00052
Sterimol/B4: 4.89987	Sterimol/L: 14.1661

Surface and Volume Properties
Accessible surface: 432.409	Positive charged surface: 217.519	Negative charged surface: 203.538	Volume: 209.625
Hydrophobic surface: 253.981	Hydrophilic surface: 178.428

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	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:

MMs02904626
PUBCHEM-ZINC02584573