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MMsINC code: MMs01227661

Type: Ionized
Formula: C₁₇H₁₅N₂O₄S-

SMILES:

S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C17H16N2O4S/c20-17(21)16(19-24(22,23)13-6-2-1-3-7-13)10-12-11-18-15-9-5-4-8-14(12)15/h1-9,11,16,18-19H,10H2,(H,20,21)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4754 kcal/mol

Physical Properties
Molecular Weight: 343.383 g/mol	logS: -3.59842	SlogP: 0.80737	Reactive groups: 0

Topological Properties
Globularity: 0.162684	Sterimol/B1: 2.95753	Sterimol/B2: 4.61118	Sterimol/B3: 4.74547
Sterimol/B4: 5.36284	Sterimol/L: 14.9016

Surface and Volume Properties
Accessible surface: 539.657	Positive charged surface: 271.706	Negative charged surface: 265.48	Volume: 301.75
Hydrophobic surface: 371.979	Hydrophilic surface: 167.678

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs01227660
ENAMINE-ZINC00253114