MMsINC Database Search


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MMsINC code: MMs03368914

Type: Neutral
Formula: C₂₂H₂₀N₂O₂S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1ccc(\N=C\c2ccc(cc2)C)cc1

InChI:

InChI=1/C22H20N2O2S/c1-17-6-8-18(9-7-17)16-23-20-10-12-21(13-11-20)27(25,26)24-15-14-19-4-2-3-5-22(19)24/h2-13,16H,14-15H2,1H3/b23-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.347 kcal/mol

Physical Properties
Molecular Weight: 376.48 g/mol	logS: -5.70483	SlogP: 4.49699	Reactive groups: 0

Topological Properties
Globularity: 0.0528463	Sterimol/B1: 3.59466	Sterimol/B2: 3.93107	Sterimol/B3: 5.10807
Sterimol/B4: 5.78224	Sterimol/L: 19.2121

Surface and Volume Properties
Accessible surface: 650.627	Positive charged surface: 366.519	Negative charged surface: 284.109	Volume: 359.375
Hydrophobic surface: 580.778	Hydrophilic surface: 69.849

Pharmacophoric Properties
Hydrogen bond donors: 0	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.