MMsINC Database Search


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MMsINC code: MMs02851870

Type: Ionized
Formula: C₁₁H₁₀NO₄S-

SMILES:

S(=O)(=O)([O-])c1cc(O)c2c(cc(NC)cc2)c1

InChI:

InChI=1/C11H11NO4S/c1-12-8-2-3-10-7(4-8)5-9(6-11(10)13)17(14,15)16/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)=50.208 kcal/mol

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

Topological Properties
Globularity: 0.0186183	Sterimol/B1: 3.01776	Sterimol/B2: 3.07458	Sterimol/B3: 3.46285
Sterimol/B4: 5.36996	Sterimol/L: 14.0122

Surface and Volume Properties
Accessible surface: 427.894	Positive charged surface: 211.331	Negative charged surface: 205.761	Volume: 210.75
Hydrophobic surface: 250.925	Hydrophilic surface: 176.969

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:

MMs02851869
PUBCHEM-ZINC02015588