MMsINC Database Search


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MMsINC code: MMs02777856

Type: Neutral
Formula: C₂₂H₂₂N₂O₃S

SMILES:

S(=O)(=O)(Nc1cc(ccc1C)C)c1ccc(NC(=O)c2ccccc2C)cc1

InChI:

InChI=1/C22H22N2O3S/c1-15-8-9-17(3)21(14-15)24-28(26,27)19-12-10-18(11-13-19)23-22(25)20-7-5-4-6-16(20)2/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)=102.771 kcal/mol

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

Topological Properties
Globularity: 0.0895981	Sterimol/B1: 2.20285	Sterimol/B2: 3.12958	Sterimol/B3: 6.255
Sterimol/B4: 8.10336	Sterimol/L: 16.6336

Surface and Volume Properties
Accessible surface: 645.204	Positive charged surface: 355.083	Negative charged surface: 290.122	Volume: 370
Hydrophobic surface: 545.117	Hydrophilic surface: 100.087

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.