MMsINC Database Search


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MMsINC code: MMs00197843

Type: Ionized
Formula: C₂₀H₁₄N₃O₄S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)-c1oc(cc1)\C=C(/C(=O)Nc1ccccc1)\
C#N

InChI:

InChI=1/C20H15N3O4S/c21-13-15(20(24)23-16-4-2-1-3-5-16)12-17-8-11-19(27-17)14-6-9-18(10-7-14)28(22,25)26/h1-12H,(H3,22,23,24,25,26)/p-1/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0373 kcal/mol

Physical Properties
Molecular Weight: 392.415 g/mol	logS: -6.6454	SlogP: 3.46388	Reactive groups: 0

Topological Properties
Globularity: 0.00665374	Sterimol/B1: 3.19021	Sterimol/B2: 3.23773	Sterimol/B3: 3.85847
Sterimol/B4: 7.09353	Sterimol/L: 20.6182

Surface and Volume Properties
Accessible surface: 644.737	Positive charged surface: 285.797	Negative charged surface: 358.94	Volume: 350.5
Hydrophobic surface: 450.309	Hydrophilic surface: 194.428

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

search links for this molecule:

Parent related molecule:

MMs00197842
ASINEX-ZINC00862299