MMsINC Database Search


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MMsINC code: MMs01617226

Type: Neutral
Formula: C₂₀H₂₇N₃O₂S

SMILES:

S(=O)(=O)(NC(CN1CCN(CC1)c1ccccc1)(C)C)c1ccccc1

InChI:

InChI=1/C20H27N3O2S/c1-20(2,21-26(24,25)19-11-7-4-8-12-19)17-22-13-15-23(16-14-22)18-9-5-3-6-10-18/h3-12,21H,13-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.124 kcal/mol

Physical Properties
Molecular Weight: 373.521 g/mol	logS: -3.64576	SlogP: 2.5657	Reactive groups: 0

Topological Properties
Globularity: 0.135604	Sterimol/B1: 2.83819	Sterimol/B2: 4.09735	Sterimol/B3: 4.59059
Sterimol/B4: 7.83583	Sterimol/L: 14.9053

Surface and Volume Properties
Accessible surface: 577.114	Positive charged surface: 358.605	Negative charged surface: 218.51	Volume: 359.25
Hydrophobic surface: 475.915	Hydrophilic surface: 101.199

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

MMs01617227
ENAMINE-ZINC05497157