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MMsINC code: MMs02593421

Type: Ionized
Formula: C₁₉H₁₂N₃O₃S-

SMILES:

S1\C(=C\c2c3c([nH]c2)cccc3)\C(=O)N=C1Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C19H13N3O3S/c23-17-16(9-11-10-20-14-7-3-1-5-12(11)14)26-19(22-17)21-15-8-4-2-6-13(15)18(24)25/h1-10,20H,(H,24,25)(H,21,22,23)/p-1/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6596 kcal/mol

Physical Properties
Molecular Weight: 362.389 g/mol	logS: -5.52904	SlogP: 2.6138	Reactive groups: 0

Topological Properties
Globularity: 0.0241136	Sterimol/B1: 2.097	Sterimol/B2: 3.14261	Sterimol/B3: 4.38098
Sterimol/B4: 5.93727	Sterimol/L: 18.6238

Surface and Volume Properties
Accessible surface: 587.752	Positive charged surface: 274.096	Negative charged surface: 308.052	Volume: 318.625
Hydrophobic surface: 367.628	Hydrophilic surface: 220.124

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs02593420
OTAVA-ZINC05372658