MMsINC Database Search


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MMsINC code: MMs00222344

Type: Neutral
Formula: C₂₃H₂₂N₂O₄S₂

SMILES:

s1cccc1CN(S(=O)(=O)c1ccc(OC)cc1)CC1=Cc2cc(ccc2NC1=O)C

InChI:

InChI=1/C23H22N2O4S2/c1-16-5-10-22-17(12-16)13-18(23(26)24-22)14-25(15-20-4-3-11-30-20)31(27,28)21-8-6-19(29-2)7-9-21/h3-13H,14-15H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1151 kcal/mol

Physical Properties
Molecular Weight: 454.571 g/mol	logS: -6.03155	SlogP: 4.55812	Reactive groups: 0

Topological Properties
Globularity: 0.0967367	Sterimol/B1: 3.36207	Sterimol/B2: 3.69363	Sterimol/B3: 4.6598
Sterimol/B4: 6.54933	Sterimol/L: 17.1107

Surface and Volume Properties
Accessible surface: 637.878	Positive charged surface: 346.283	Negative charged surface: 291.595	Volume: 408
Hydrophobic surface: 519.001	Hydrophilic surface: 118.877

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: 0

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Ions/Tautomers related molecules: no related molecules available.