MMsINC Database Search


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MMsINC code: MMs02592145

Type: Neutral
Formula: C₂₂H₂₂N₂O₃S

SMILES:

s1cc(-c2ccccc2)c(C(OCC)=O)c1NC(=O)CNc1ccc(cc1)C

InChI:

InChI=1/C22H22N2O3S/c1-3-27-22(26)20-18(16-7-5-4-6-8-16)14-28-21(20)24-19(25)13-23-17-11-9-15(2)10-12-17/h4-12,14,23H,3,13H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.012 kcal/mol

Physical Properties
Molecular Weight: 394.495 g/mol	logS: -6.75202	SlogP: 4.95082	Reactive groups: 0

Topological Properties
Globularity: 0.027595	Sterimol/B1: 2.0911	Sterimol/B2: 2.51444	Sterimol/B3: 4.95521
Sterimol/B4: 9.11942	Sterimol/L: 21.2251

Surface and Volume Properties
Accessible surface: 699.027	Positive charged surface: 406.18	Negative charged surface: 292.848	Volume: 377.375
Hydrophobic surface: 595.818	Hydrophilic surface: 103.209

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.