MMsINC Database Search


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MMsINC code: MMs00905112

Type: Neutral
Formula: C₂₂H₂₄N₂O₂S

SMILES:

S(Cc1nc(oc1C)-c1cc(ccc1)C)CC(=O)Nc1cc(ccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.085 kcal/mol

Physical Properties
Molecular Weight: 380.512 g/mol	logS: -7.42156	SlogP: 5.71358	Reactive groups: 0

Topological Properties
Globularity: 0.0406899	Sterimol/B1: 2.86286	Sterimol/B2: 4.69882	Sterimol/B3: 5.16602
Sterimol/B4: 6.20485	Sterimol/L: 21.1314

Surface and Volume Properties
Accessible surface: 716.166	Positive charged surface: 437.233	Negative charged surface: 278.933	Volume: 380.75
Hydrophobic surface: 623.301	Hydrophilic surface: 92.865

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.