MMsINC Database Search


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MMsINC code: MMs02409801

Type: Ionized
Formula: C₁₃H₁₀NO₄S-

SMILES:

S(=O)(=O)(c1ccc(cc1)C(=O)[O-])c1ccc(N)cc1

InChI:

InChI=1/C13H11NO4S/c14-10-3-7-12(8-4-10)19(17,18)11-5-1-9(2-6-11)13(15)16/h1-8H,14H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2815 kcal/mol

Physical Properties
Molecular Weight: 276.292 g/mol	logS: -3.30016	SlogP: 0.4651	Reactive groups: 0

Topological Properties
Globularity: 0.177392	Sterimol/B1: 2.5351	Sterimol/B2: 3.99275	Sterimol/B3: 4.85
Sterimol/B4: 5.3768	Sterimol/L: 13.6017

Surface and Volume Properties
Accessible surface: 466.197	Positive charged surface: 208.491	Negative charged surface: 257.706	Volume: 235.125
Hydrophobic surface: 253.781	Hydrophilic surface: 212.416

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:

MMs02409800
NCID-ZINC04822929