MMsINC Database Search


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MMsINC code: MMs00147514

Type: Neutral
Formula: C₂₂H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1ccc(NC(=O)c2ccc(cc2)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.237 kcal/mol

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

Topological Properties
Globularity: 0.0582013	Sterimol/B1: 3.15676	Sterimol/B2: 4.78567	Sterimol/B3: 4.94751
Sterimol/B4: 5.41149	Sterimol/L: 18.9586

Surface and Volume Properties
Accessible surface: 649.515	Positive charged surface: 355.022	Negative charged surface: 294.494	Volume: 363.625
Hydrophobic surface: 559.668	Hydrophilic surface: 89.847

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.