MMsINC Database Search


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MMsINC code: MMs00856776

Type: Neutral
Formula: C₂₂H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1ccc(NC(=O)c2ccccc2C)cc1

InChI:

InChI=1/C22H20N2O3S/c1-16-6-2-4-8-20(16)22(25)23-18-10-12-19(13-11-18)28(26,27)24-15-14-17-7-3-5-9-21(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)=111.635 kcal/mol

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

Topological Properties
Globularity: 0.0824875	Sterimol/B1: 3.28692	Sterimol/B2: 3.52037	Sterimol/B3: 5.34898
Sterimol/B4: 6.35953	Sterimol/L: 17.7731

Surface and Volume Properties
Accessible surface: 638.997	Positive charged surface: 358.64	Negative charged surface: 280.358	Volume: 361.375
Hydrophobic surface: 558.959	Hydrophilic surface: 80.038

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.