MMsINC Database Search


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MMsINC code: MMs02740943

Type: Neutral
Formula: C₁₉H₁₉N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1cccnc1)c1c2c(ccc1)cccc2)C

InChI:

InChI=1/C19H19N3O3S/c1-26(24,25)22(14-19(23)21-13-15-6-5-11-20-12-15)18-10-4-8-16-7-2-3-9-17(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)=93.1553 kcal/mol

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

Topological Properties
Globularity: 0.106173	Sterimol/B1: 2.46041	Sterimol/B2: 4.00854	Sterimol/B3: 4.49873
Sterimol/B4: 8.1121	Sterimol/L: 17.0104

Surface and Volume Properties
Accessible surface: 610.103	Positive charged surface: 360.66	Negative charged surface: 240.522	Volume: 338.75
Hydrophobic surface: 495.991	Hydrophilic surface: 114.112

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.