MMsINC Database Search


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MMsINC code: MMs00285374

Type: Neutral
Formula: C₂₂H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCCc1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H22N2O3S/c25-22(23-17-16-19-10-4-1-5-11-19)18-24(20-12-6-2-7-13-20)28(26,27)21-14-8-3-9-15-21/h1-15H,16-18H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8446 kcal/mol

Physical Properties
Molecular Weight: 394.495 g/mol	logS: -5.12424	SlogP: 3.24077	Reactive groups: 0

Topological Properties
Globularity: 0.143162	Sterimol/B1: 3.23569	Sterimol/B2: 5.64227	Sterimol/B3: 6.01697
Sterimol/B4: 6.49933	Sterimol/L: 15.7965

Surface and Volume Properties
Accessible surface: 653.855	Positive charged surface: 365.942	Negative charged surface: 287.913	Volume: 376
Hydrophobic surface: 567.677	Hydrophilic surface: 86.178

Pharmacophoric Properties
Hydrogen bond donors: 1	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.