MMsINC Database Search


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MMsINC code: MMs01423034

Type: Neutral
Formula: C₂₀H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(NC(=O)CNc2cc(ccc2)C(=O)C)cc1

InChI:

InChI=1/C20H25N3O4S/c1-4-23(5-2)28(26,27)19-11-9-17(10-12-19)22-20(25)14-21-18-8-6-7-16(13-18)15(3)24/h6-13,21H,4-5,14H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7626 kcal/mol

Physical Properties
Molecular Weight: 403.503 g/mol	logS: -4.05802	SlogP: 2.9703	Reactive groups: 0

Topological Properties
Globularity: 0.0252587	Sterimol/B1: 2.46965	Sterimol/B2: 2.47289	Sterimol/B3: 5.19479
Sterimol/B4: 6.40312	Sterimol/L: 21.5736

Surface and Volume Properties
Accessible surface: 685.223	Positive charged surface: 411.999	Negative charged surface: 273.224	Volume: 380.25
Hydrophobic surface: 484.512	Hydrophilic surface: 200.711

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.