MMsINC Database Search


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MMsINC code: MMs00435769

Type: Neutral
Formula: C₁₉H₁₉N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ccncc1)c1c2c(ccc1)cccc2)C

InChI:

InChI=1/C19H19N3O3S/c1-26(24,25)22(14-19(23)21-13-15-9-11-20-12-10-15)18-8-4-6-16-5-2-3-7-17(16)18/h2-12H,13-14H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2469 kcal/mol

Physical Properties
Molecular Weight: 369.445 g/mol	logS: -3.85865	SlogP: 2.5836	Reactive groups: 0

Topological Properties
Globularity: 0.113315	Sterimol/B1: 2.5089	Sterimol/B2: 4.05544	Sterimol/B3: 4.39847
Sterimol/B4: 8.1839	Sterimol/L: 16.4837

Surface and Volume Properties
Accessible surface: 609.404	Positive charged surface: 365.14	Negative charged surface: 235.555	Volume: 339.375
Hydrophobic surface: 497.624	Hydrophilic surface: 111.78

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.