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MMsINC code: MMs00455796

Type: Ionized
Formula: C₁₆H₁₃N₂O₃S-

SMILES:

s1cccc1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-]

InChI:

InChI=1/C16H14N2O3S/c19-15(14-6-3-7-22-14)18-13(16(20)21)8-10-9-17-12-5-2-1-4-11(10)12/h1-7,9,13,17H,8H2,(H,18,19)(H,20,21)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1008 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -3.71324	SlogP: 1.32037	Reactive groups: 0

Topological Properties
Globularity: 0.242502	Sterimol/B1: 2.23623	Sterimol/B2: 3.52393	Sterimol/B3: 5.53343
Sterimol/B4: 8.65617	Sterimol/L: 11.9871

Surface and Volume Properties
Accessible surface: 508.017	Positive charged surface: 251.642	Negative charged surface: 253	Volume: 282.5
Hydrophobic surface: 355.434	Hydrophilic surface: 152.583

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs00455795
AURORAFEINCHEMIE-ZINC03252607