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MMsINC code: MMs01114222

Type: Neutral
Formula: C₂₂H₂₈N₂O₂S

SMILES:

S(Cc1ccc(cc1)C)CCNC(=O)c1ccc(cc1)CN1CCOCC1

InChI:

InChI=1/C22H28N2O2S/c1-18-2-4-20(5-3-18)17-27-15-10-23-22(25)21-8-6-19(7-9-21)16-24-11-13-26-14-12-24/h2-9H,10-17H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.831 kcal/mol

Physical Properties
Molecular Weight: 384.544 g/mol	logS: -4.92764	SlogP: 4.02322	Reactive groups: 0

Topological Properties
Globularity: 0.0233121	Sterimol/B1: 2.9671	Sterimol/B2: 3.84933	Sterimol/B3: 4.56838
Sterimol/B4: 4.79239	Sterimol/L: 24.2803

Surface and Volume Properties
Accessible surface: 725.808	Positive charged surface: 504.283	Negative charged surface: 221.525	Volume: 387.375
Hydrophobic surface: 627.621	Hydrophilic surface: 98.187

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

MMs01114223
CHEMSTAR-ZINC04520048