MMsINC Database Search


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MMsINC code: MMs03109027

Type: Neutral
Formula: C₂₀H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)N1CCc2c(C1)cccc2)c1cccnc1

InChI:

InChI=1/C20H23N3O3S/c24-20(22-11-7-16-4-1-2-5-18(16)15-22)17-8-12-23(13-9-17)27(25,26)19-6-3-10-21-14-19/h1-6,10,14,17H,7-9,11-13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9849 kcal/mol

Physical Properties
Molecular Weight: 385.488 g/mol	logS: -2.36751	SlogP: 2.33357	Reactive groups: 0

Topological Properties
Globularity: 0.0659064	Sterimol/B1: 2.9397	Sterimol/B2: 3.00368	Sterimol/B3: 4.33423
Sterimol/B4: 5.90382	Sterimol/L: 18.8884

Surface and Volume Properties
Accessible surface: 614.62	Positive charged surface: 405.23	Negative charged surface: 209.39	Volume: 355.875
Hydrophobic surface: 514.148	Hydrophilic surface: 100.472

Pharmacophoric Properties
Hydrogen bond donors: 0	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.