MMsINC Database Search


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MMsINC code: MMs01455944

Type: Neutral
Formula: C₁₉H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC(=O)NCC)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C19H23N3O4S/c1-3-20-19(24)14-22(13-16-7-5-4-6-8-16)27(25,26)18-11-9-17(10-12-18)21-15(2)23/h4-12H,3,13-14H2,1-2H3,(H,20,24)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.159 kcal/mol

Physical Properties
Molecular Weight: 389.476 g/mol	logS: -3.77557	SlogP: 2.2384	Reactive groups: 0

Topological Properties
Globularity: 0.0658767	Sterimol/B1: 2.11052	Sterimol/B2: 3.03436	Sterimol/B3: 4.80527
Sterimol/B4: 11.2281	Sterimol/L: 17.9031

Surface and Volume Properties
Accessible surface: 646.271	Positive charged surface: 396.289	Negative charged surface: 249.982	Volume: 361.625
Hydrophobic surface: 488.415	Hydrophilic surface: 157.856

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.