MMsINC Database Search


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MMsINC code: MMs00222356

Type: Neutral
Formula: C₂₃H₂₂N₂O₄S₂

SMILES:

s1cccc1CN(S(=O)(=O)c1ccc(OC)cc1)CC1=Cc2c(NC1=O)c(ccc2)C

InChI:

InChI=1/C23H22N2O4S2/c1-16-5-3-6-17-13-18(23(26)24-22(16)17)14-25(15-20-7-4-12-30-20)31(27,28)21-10-8-19(29-2)9-11-21/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)=72.7362 kcal/mol

Physical Properties
Molecular Weight: 454.571 g/mol	logS: -5.7181	SlogP: 4.55812	Reactive groups: 0

Topological Properties
Globularity: 0.121329	Sterimol/B1: 2.46926	Sterimol/B2: 2.66671	Sterimol/B3: 5.52705
Sterimol/B4: 9.0775	Sterimol/L: 16.0396

Surface and Volume Properties
Accessible surface: 640.162	Positive charged surface: 357.035	Negative charged surface: 283.127	Volume: 407
Hydrophobic surface: 528.776	Hydrophilic surface: 111.386

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.