MMsINC Database Search


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MMsINC code: MMs00900924

Type: Neutral
Formula: C₁₉H₂₅N₃O₂S

SMILES:

S1c2c(NC(=O)C1N1CCCCC1)cc(cc2)C(=O)N1CCCCC1

InChI:

InChI=1/C19H25N3O2S/c23-17-19(22-11-5-2-6-12-22)25-16-8-7-14(13-15(16)20-17)18(24)21-9-3-1-4-10-21/h7-8,13,19H,1-6,9-12H2,(H,20,23)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0555 kcal/mol

Physical Properties
Molecular Weight: 359.494 g/mol	logS: -4.08427	SlogP: 3.1689	Reactive groups: 0

Topological Properties
Globularity: 0.0889925	Sterimol/B1: 3.41445	Sterimol/B2: 3.67273	Sterimol/B3: 4.94278
Sterimol/B4: 5.91185	Sterimol/L: 17.0055

Surface and Volume Properties
Accessible surface: 597.736	Positive charged surface: 426.083	Negative charged surface: 171.652	Volume: 342
Hydrophobic surface: 476.262	Hydrophilic surface: 121.474

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.