MMsINC Database Search


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MMsINC code: MMs02024626

Type: Neutral
Formula: C₂₂H₂₄N₂O₃S

SMILES:

s1cc(nc1-c1ccc(OC)cc1)CCNC(=O)Cc1ccc(OCC)cc1

InChI:

InChI=1/C22H24N2O3S/c1-3-27-20-8-4-16(5-9-20)14-21(25)23-13-12-18-15-28-22(24-18)17-6-10-19(26-2)11-7-17/h4-11,15H,3,12-14H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8333 kcal/mol

Physical Properties
Molecular Weight: 396.511 g/mol	logS: -5.55803	SlogP: 4.11874	Reactive groups: 0

Topological Properties
Globularity: 0.0434186	Sterimol/B1: 2.65136	Sterimol/B2: 3.63951	Sterimol/B3: 5.33566
Sterimol/B4: 9.03031	Sterimol/L: 20.6447

Surface and Volume Properties
Accessible surface: 732.479	Positive charged surface: 484.556	Negative charged surface: 247.923	Volume: 387.375
Hydrophobic surface: 636.05	Hydrophilic surface: 96.429

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: no related molecules available.