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MMsINC code: MMs01227663

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7566 kcal/mol

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

Topological Properties
Globularity: 0.339	Sterimol/B1: 2.65507	Sterimol/B2: 3.60062	Sterimol/B3: 5.08316
Sterimol/B4: 7.25776	Sterimol/L: 12.4131

Surface and Volume Properties
Accessible surface: 499.746	Positive charged surface: 258.269	Negative charged surface: 238.608	Volume: 304.25
Hydrophobic surface: 316.323	Hydrophilic surface: 183.423

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

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Parent related molecule:

MMs01227662
ENAMINE-ZINC00253122