MMsINC Database Search


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MMsINC code: MMs02196927

Type: Neutral
Formula: C₁₉H₁₆N₄O₂S

SMILES:

S(=O)(=O)(Nc1cc2nn(nc2cc1)-c1ccccc1)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8616 kcal/mol

Physical Properties
Molecular Weight: 364.429 g/mol	logS: -5.01029	SlogP: 3.52972	Reactive groups: 0

Topological Properties
Globularity: 0.100419	Sterimol/B1: 1.97336	Sterimol/B2: 3.48177	Sterimol/B3: 4.23551
Sterimol/B4: 8.30138	Sterimol/L: 16.0475

Surface and Volume Properties
Accessible surface: 607.093	Positive charged surface: 310.272	Negative charged surface: 296.821	Volume: 329.75
Hydrophobic surface: 483.026	Hydrophilic surface: 124.067

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.