MMsINC Database Search


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MMsINC code: MMs01677093

Type: Neutral
Formula: C₁₉H₂₃N₃OS

SMILES:

S(CC(=O)c1c2c([nH]c1)cccc2)c1nc(C)c(n1CC(C)C)C

InChI:

InChI=1/C19H23N3OS/c1-12(2)10-22-14(4)13(3)21-19(22)24-11-18(23)16-9-20-17-8-6-5-7-15(16)17/h5-9,12,20H,10-11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9343 kcal/mol

Physical Properties
Molecular Weight: 341.479 g/mol	logS: -5.25293	SlogP: 4.87864	Reactive groups: 0

Topological Properties
Globularity: 0.0245746	Sterimol/B1: 2.02385	Sterimol/B2: 3.01717	Sterimol/B3: 3.52867
Sterimol/B4: 9.08209	Sterimol/L: 17.5325

Surface and Volume Properties
Accessible surface: 615.5	Positive charged surface: 376.771	Negative charged surface: 232.407	Volume: 340.75
Hydrophobic surface: 465.392	Hydrophilic surface: 150.108

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.