MMsINC Database Search


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MMsINC code: MMs01621802

Type: Neutral
Formula: C₂₂H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C22H20N2O3S/c1-16-6-4-9-19(14-16)23-22(25)18-8-5-10-20(15-18)28(26,27)24-13-12-17-7-2-3-11-21(17)24/h2-11,14-15H,12-13H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.933 kcal/mol

Physical Properties
Molecular Weight: 392.479 g/mol	logS: -5.75008	SlogP: 3.99869	Reactive groups: 0

Topological Properties
Globularity: 0.0484421	Sterimol/B1: 3.4816	Sterimol/B2: 4.59024	Sterimol/B3: 5.23366
Sterimol/B4: 5.31403	Sterimol/L: 19.4018

Surface and Volume Properties
Accessible surface: 642.463	Positive charged surface: 353.72	Negative charged surface: 288.743	Volume: 363.5
Hydrophobic surface: 550.891	Hydrophilic surface: 91.572

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.