MMsINC Database Search


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MMsINC code: MMs00196035

Type: Neutral
Formula: C₂₃H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ccccc1)c1ccccc1OCC)c1ccccc1

InChI:

InChI=1/C23H24N2O4S/c1-2-29-22-16-10-9-15-21(22)25(30(27,28)20-13-7-4-8-14-20)18-23(26)24-17-19-11-5-3-6-12-19/h3-16H,2,17-18H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.624 kcal/mol

Physical Properties
Molecular Weight: 424.521 g/mol	logS: -5.44036	SlogP: 3.8634	Reactive groups: 0

Topological Properties
Globularity: 0.143791	Sterimol/B1: 2.32187	Sterimol/B2: 2.51954	Sterimol/B3: 7.20595
Sterimol/B4: 10.6807	Sterimol/L: 17.2268

Surface and Volume Properties
Accessible surface: 696.609	Positive charged surface: 407.788	Negative charged surface: 288.82	Volume: 402.625
Hydrophobic surface: 599.818	Hydrophilic surface: 96.791

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.