MMsINC Database Search


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MMsINC code: MMs02051462

Type: Neutral
Formula: C₂₂H₂₄N₂O₂S

SMILES:

s1c(nc(C)c1CCNC(=O)c1ccc(OCC)cc1)-c1ccc(cc1)C

InChI:

InChI=1/C22H24N2O2S/c1-4-26-19-11-9-17(10-12-19)21(25)23-14-13-20-16(3)24-22(27-20)18-7-5-15(2)6-8-18/h5-12H,4,13-14H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2098 kcal/mol

Physical Properties
Molecular Weight: 380.512 g/mol	logS: -6.23349	SlogP: 4.79811	Reactive groups: 0

Topological Properties
Globularity: 0.0297745	Sterimol/B1: 2.4597	Sterimol/B2: 3.90358	Sterimol/B3: 5.37447
Sterimol/B4: 5.4085	Sterimol/L: 23.9253

Surface and Volume Properties
Accessible surface: 707.484	Positive charged surface: 431.592	Negative charged surface: 275.891	Volume: 379.125
Hydrophobic surface: 617.443	Hydrophilic surface: 90.041

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: no related molecules available.