MMsINC Database Search


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MMsINC code: MMs02594553

Type: Ionized
Formula: C₁₉H₁₂N₃O₃S-

SMILES:

S1\C(=C/c2c3c([nH]c2)cccc3)\C(=O)N=C1Nc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C19H13N3O3S/c23-17-16(9-12-10-20-15-7-2-1-6-14(12)15)26-19(22-17)21-13-5-3-4-11(8-13)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)=50.6388 kcal/mol

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

Topological Properties
Globularity: 0.0157873	Sterimol/B1: 2.097	Sterimol/B2: 3.41448	Sterimol/B3: 3.99897
Sterimol/B4: 5.68997	Sterimol/L: 19.3495

Surface and Volume Properties
Accessible surface: 595.672	Positive charged surface: 270.516	Negative charged surface: 319.978	Volume: 320.5
Hydrophobic surface: 348.437	Hydrophilic surface: 247.235

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:

MMs02594552
OTAVA-ZINC05374501