MMsINC Database Search


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MMsINC code: MMs02048742

Type: Neutral
Formula: C₁₉H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccccc1C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C19H23N3O3S/c1-15-5-3-4-6-19(15)21-11-13-22(14-12-21)26(24,25)18-9-7-17(8-10-18)20-16(2)23/h3-10H,11-14H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.807 kcal/mol

Physical Properties
Molecular Weight: 373.477 g/mol	logS: -3.53895	SlogP: 2.46432	Reactive groups: 0

Topological Properties
Globularity: 0.0908346	Sterimol/B1: 3.35567	Sterimol/B2: 4.26041	Sterimol/B3: 5.67548
Sterimol/B4: 6.0262	Sterimol/L: 17.0878

Surface and Volume Properties
Accessible surface: 614.63	Positive charged surface: 378.213	Negative charged surface: 236.416	Volume: 350.75
Hydrophobic surface: 494.619	Hydrophilic surface: 120.011

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.