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MMsINC code: MMs01617224

Type: Neutral
Formula: C₂₁H₂₉N₃O₂S

SMILES:

S(=O)(=O)(NC(CN1CCN(CC1)Cc1ccccc1)(C)C)c1ccccc1

InChI:

InChI=1/C21H29N3O2S/c1-21(2,22-27(25,26)20-11-7-4-8-12-20)18-24-15-13-23(14-16-24)17-19-9-5-3-6-10-19/h3-12,22H,13-18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.705 kcal/mol

Physical Properties
Molecular Weight: 387.548 g/mol	logS: -3.5898	SlogP: 2.8277	Reactive groups: 0

Topological Properties
Globularity: 0.129511	Sterimol/B1: 2.13789	Sterimol/B2: 3.69837	Sterimol/B3: 4.83272
Sterimol/B4: 8.92912	Sterimol/L: 16.3966

Surface and Volume Properties
Accessible surface: 616.729	Positive charged surface: 396.895	Negative charged surface: 219.834	Volume: 379.125
Hydrophobic surface: 518.196	Hydrophilic surface: 98.533

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

MMs01617225
ENAMINE-ZINC05497154