MMsINC Database Search


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MMsINC code: MMs01048970

Type: Neutral
Formula: C₁₉H₂₅N₃O₂S

SMILES:

S(CC(=O)NC)c1c2c(n(c1)CC(=O)N1CCCCCC1)cccc2

InChI:

InChI=1/C19H25N3O2S/c1-20-18(23)14-25-17-12-22(16-9-5-4-8-15(16)17)13-19(24)21-10-6-2-3-7-11-21/h4-5,8-9,12H,2-3,6-7,10-11,13-14H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6892 kcal/mol

Physical Properties
Molecular Weight: 359.494 g/mol	logS: -3.78526	SlogP: 3.1484	Reactive groups: 0

Topological Properties
Globularity: 0.0604825	Sterimol/B1: 2.53987	Sterimol/B2: 4.02538	Sterimol/B3: 4.07497
Sterimol/B4: 9.4914	Sterimol/L: 17.7673

Surface and Volume Properties
Accessible surface: 637.397	Positive charged surface: 444.619	Negative charged surface: 186.846	Volume: 353.625
Hydrophobic surface: 519.163	Hydrophilic surface: 118.234

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.