MMsINC Database Search


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MMsINC code: MMs02783691

Type: Neutral
Formula: C₂₂H₂₄N₂O₂S

SMILES:

s1c(CCC)c(nc1NC(=O)c1ccc(cc1)C)-c1ccc(OCC)cc1

InChI:

InChI=1/C22H24N2O2S/c1-4-6-19-20(16-11-13-18(14-12-16)26-5-2)23-22(27-19)24-21(25)17-9-7-15(3)8-10-17/h7-14H,4-6H2,1-3H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0555 kcal/mol

Physical Properties
Molecular Weight: 380.512 g/mol	logS: -7.10331	SlogP: 5.72199	Reactive groups: 0

Topological Properties
Globularity: 0.0252108	Sterimol/B1: 2.30129	Sterimol/B2: 2.79512	Sterimol/B3: 3.88342
Sterimol/B4: 10.1365	Sterimol/L: 20.4889

Surface and Volume Properties
Accessible surface: 690.896	Positive charged surface: 429.318	Negative charged surface: 261.578	Volume: 376.25
Hydrophobic surface: 580.456	Hydrophilic surface: 110.44

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.