MMsINC Database Search


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MMsINC code: MMs00170262

Type: Neutral
Formula: C₁₉H₁₆N₄O₂S

SMILES:

S(=O)(=O)(Nc1cc2[nH]c(nc2cc1)-c1ncccc1)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1158 kcal/mol

Physical Properties
Molecular Weight: 364.429 g/mol	logS: -5.33666	SlogP: 3.73412	Reactive groups: 0

Topological Properties
Globularity: 0.0979085	Sterimol/B1: 1.969	Sterimol/B2: 3.56247	Sterimol/B3: 4.21499
Sterimol/B4: 8.28455	Sterimol/L: 16.1785

Surface and Volume Properties
Accessible surface: 611.7	Positive charged surface: 353.566	Negative charged surface: 258.133	Volume: 329.625
Hydrophobic surface: 474.654	Hydrophilic surface: 137.046

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.