MMsINC Database Search


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MMsINC code: MMs01067426

Type: Neutral
Formula: C₂₀H₂₅N₃O₄S

SMILES:

S1(=O)(=O)N(CCN1CC(=O)Nc1ccccc1OCC)Cc1ccccc1C

InChI:

InChI=1/C20H25N3O4S/c1-3-27-19-11-7-6-10-18(19)21-20(24)15-23-13-12-22(28(23,25)26)14-17-9-5-4-8-16(17)2/h4-11H,3,12-15H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.755 kcal/mol

Physical Properties
Molecular Weight: 403.503 g/mol	logS: -4.01213	SlogP: 2.66122	Reactive groups: 0

Topological Properties
Globularity: 0.0590766	Sterimol/B1: 2.14104	Sterimol/B2: 3.96376	Sterimol/B3: 4.55286
Sterimol/B4: 7.79178	Sterimol/L: 20.2833

Surface and Volume Properties
Accessible surface: 683.324	Positive charged surface: 459.175	Negative charged surface: 224.149	Volume: 375.375
Hydrophobic surface: 566.432	Hydrophilic surface: 116.892

Pharmacophoric Properties
Hydrogen bond donors: 1	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.