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OTAVA-ZINC05372888

MMsINC code: MMs02593508

Type: Ionized
Formula: C₁₉H₁₄N₃O₄S-

SMILES:

S1\C(=C\c2ccc(cc2)C(=O)[O-])\C(=O)N=C1Nc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C19H15N3O4S/c1-11(23)20-14-6-8-15(9-7-14)21-19-22-17(24)16(27-19)10-12-2-4-13(5-3-12)18(25)26/h2-10H,1H3,(H,20,23)(H,25,26)(H,21,22,24)/p-1/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.592 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 380.404 g/mol	logS: -5.44859	SlogP: 2.0909	Reactive groups: 0

Topological Properties
Globularity: 0.023346	Sterimol/B1: 3.64111	Sterimol/B2: 3.64745	Sterimol/B3: 4.18681
Sterimol/B4: 5.59342	Sterimol/L: 20.8509

Surface and Volume Properties
Accessible surface: 637.228	Positive charged surface: 321.147	Negative charged surface: 316.081	Volume: 341.375
Hydrophobic surface: 382.524	Hydrophilic surface: 254.704

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02593507
OTAVA-ZINC05372888