MMsINC Database Search


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MMsINC code: MMs01979441

Type: Neutral
Formula: C₁₉H₁₆N₄O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)-c1nc2n(c1)C=CC=N2)c1ccc(cc1)C

InChI:

InChI=1/C19H16N4O2S/c1-14-6-8-17(9-7-14)26(24,25)22-16-5-2-4-15(12-16)18-13-23-11-3-10-20-19(23)21-18/h2-13,22H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7406 kcal/mol

Physical Properties
Molecular Weight: 364.429 g/mol	logS: -5.59404	SlogP: 3.84592	Reactive groups: 0

Topological Properties
Globularity: 0.131549	Sterimol/B1: 2.23588	Sterimol/B2: 2.76204	Sterimol/B3: 5.40954
Sterimol/B4: 8.53003	Sterimol/L: 15.5308

Surface and Volume Properties
Accessible surface: 607.085	Positive charged surface: 334.231	Negative charged surface: 272.854	Volume: 327.375
Hydrophobic surface: 436.189	Hydrophilic surface: 170.896

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.