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MMsINC code: MMs01153024

Type: Neutral
Formula: C₂₂H₁₉N₃O₂S

SMILES:

S(Cc1cc(ccc1)C(=O)NCc1ncccc1)c1oc2c(n1)c(ccc2)C

InChI:

InChI=1/C22H19N3O2S/c1-15-6-4-10-19-20(15)25-22(27-19)28-14-16-7-5-8-17(12-16)21(26)24-13-18-9-2-3-11-23-18/h2-12H,13-14H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.466 kcal/mol

Physical Properties
Molecular Weight: 389.479 g/mol	logS: -6.37521	SlogP: 5.28632	Reactive groups: 0

Topological Properties
Globularity: 0.0398434	Sterimol/B1: 2.16774	Sterimol/B2: 3.1086	Sterimol/B3: 4.7421
Sterimol/B4: 6.1249	Sterimol/L: 22.6672

Surface and Volume Properties
Accessible surface: 693.627	Positive charged surface: 409.69	Negative charged surface: 283.937	Volume: 369.625
Hydrophobic surface: 559.924	Hydrophilic surface: 133.703

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.