MMsINC Database Search


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MMsINC code: MMs01126101

Type: Neutral
Formula: C₂₂H₂₇N₃O₂S

SMILES:

s1cccc1C(=O)Nc1ccc(N2CCN(CC2)C(=O)C2CCCCC2)cc1

InChI:

InChI=1/C22H27N3O2S/c26-21(20-7-4-16-28-20)23-18-8-10-19(11-9-18)24-12-14-25(15-13-24)22(27)17-5-2-1-3-6-17/h4,7-11,16-17H,1-3,5-6,12-15H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.964 kcal/mol

Physical Properties
Molecular Weight: 397.543 g/mol	logS: -5.15889	SlogP: 4.2293	Reactive groups: 0

Topological Properties
Globularity: 0.0298001	Sterimol/B1: 3.512	Sterimol/B2: 3.55193	Sterimol/B3: 4.09653
Sterimol/B4: 4.89971	Sterimol/L: 22.0438

Surface and Volume Properties
Accessible surface: 671.657	Positive charged surface: 430.619	Negative charged surface: 241.037	Volume: 382.25
Hydrophobic surface: 592.227	Hydrophilic surface: 79.43

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.