MMsINC Database Search


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MMsINC code: MMs01157280

Type: Neutral
Formula: C₁₉H₂₅N₃O₂S

SMILES:

s1c2n(C\C=C/C)c(cc2cc1)C(=O)N1CC(N(CC1)C(=O)CC)C

InChI:

InChI=1/C19H25N3O2S/c1-4-6-8-22-16(12-15-7-11-25-19(15)22)18(24)20-9-10-21(14(3)13-20)17(23)5-2/h4,6-7,11-12,14H,5,8-10,13H2,1-3H3/b6-4-/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.291 kcal/mol

Physical Properties
Molecular Weight: 359.494 g/mol	logS: -3.75849	SlogP: 3.6282	Reactive groups: 0

Topological Properties
Globularity: 0.0885609	Sterimol/B1: 2.89187	Sterimol/B2: 5.02208	Sterimol/B3: 5.36967
Sterimol/B4: 5.78738	Sterimol/L: 16.2299

Surface and Volume Properties
Accessible surface: 606.359	Positive charged surface: 370.978	Negative charged surface: 229.24	Volume: 351
Hydrophobic surface: 480.484	Hydrophilic surface: 125.875

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.