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MMsINC code: MMs02866244

Type: Neutral
Formula: C₂₂H₂₅NO₂S

SMILES:

S1c2c(ccc(OCCCN3CCCCC3)c2)C(=O)Cc2c1cccc2

InChI:

InChI=1/C22H25NO2S/c24-20-15-17-7-2-3-8-21(17)26-22-16-18(9-10-19(20)22)25-14-6-13-23-11-4-1-5-12-23/h2-3,7-10,16H,1,4-6,11-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7785 kcal/mol

Physical Properties
Molecular Weight: 367.513 g/mol	logS: -5.62311	SlogP: 4.83137	Reactive groups: 0

Topological Properties
Globularity: 0.0346321	Sterimol/B1: 2.1833	Sterimol/B2: 3.56477	Sterimol/B3: 5.30754
Sterimol/B4: 6.01626	Sterimol/L: 20.3326

Surface and Volume Properties
Accessible surface: 656.751	Positive charged surface: 435.368	Negative charged surface: 221.383	Volume: 363.5
Hydrophobic surface: 583.301	Hydrophilic surface: 73.45

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02866245
PUBCHEM-ZINC02049848