MMsINC Database Search


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MMsINC code: MMs02789695

Type: Neutral
Formula: C₁₉H₁₇N₃O₂S

SMILES:

S(=O)(=O)(N\N=C(\c1ccccc1)/c1cccnc1)c1ccc(cc1)C

InChI:

InChI=1/C19H17N3O2S/c1-15-9-11-18(12-10-15)25(23,24)22-21-19(16-6-3-2-4-7-16)17-8-5-13-20-14-17/h2-14,22H,1H3/b21-19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.566 kcal/mol

Physical Properties
Molecular Weight: 351.43 g/mol	logS: -4.79512	SlogP: 3.12092	Reactive groups: 0

Topological Properties
Globularity: 0.0950169	Sterimol/B1: 2.55344	Sterimol/B2: 5.71568	Sterimol/B3: 5.82333
Sterimol/B4: 6.38406	Sterimol/L: 14.8785

Surface and Volume Properties
Accessible surface: 597.212	Positive charged surface: 322.579	Negative charged surface: 274.634	Volume: 326.625
Hydrophobic surface: 502.369	Hydrophilic surface: 94.843

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.