MMsINC Database Search


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MMsINC code: MMs00364573

Type: Neutral
Formula: C₂₂H₂₂N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C)c1cc(ccc1C)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C22H22N2O3S/c1-15-4-10-19(11-5-15)23-22(25)18-9-8-17(3)21(14-18)28(26,27)24-20-12-6-16(2)7-13-20/h4-14,24H,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9837 kcal/mol

Physical Properties
Molecular Weight: 394.495 g/mol	logS: -6.12502	SlogP: 4.66496	Reactive groups: 0

Topological Properties
Globularity: 0.101637	Sterimol/B1: 4.24344	Sterimol/B2: 4.36766	Sterimol/B3: 5.51061
Sterimol/B4: 6.78442	Sterimol/L: 16.709

Surface and Volume Properties
Accessible surface: 663.467	Positive charged surface: 364.743	Negative charged surface: 298.724	Volume: 371
Hydrophobic surface: 554.782	Hydrophilic surface: 108.685

Pharmacophoric Properties
Hydrogen bond donors: 2	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.