MMsINC Database Search


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MMsINC code: MMs00511786

Type: Neutral
Formula: C₂₂H₁₈N₂O₄S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1ccc(cc1)CN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C22H18N2O4S/c25-21-19-8-4-5-9-20(19)22(26)24(21)15-17-10-12-18(13-11-17)29(27,28)23-14-16-6-2-1-3-7-16/h1-13,23H,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8731 kcal/mol

Physical Properties
Molecular Weight: 406.462 g/mol	logS: -5.30851	SlogP: 3.4941	Reactive groups: 0

Topological Properties
Globularity: 0.0554951	Sterimol/B1: 3.63101	Sterimol/B2: 3.66926	Sterimol/B3: 4.79035
Sterimol/B4: 5.39675	Sterimol/L: 20.6671

Surface and Volume Properties
Accessible surface: 669.517	Positive charged surface: 341.415	Negative charged surface: 328.102	Volume: 366
Hydrophobic surface: 507.113	Hydrophilic surface: 162.404

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.