MMsINC Database Search


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MMsINC code: MMs01013676

Type: Neutral
Formula: C₂₂H₂₄N₂O₄S

SMILES:

S(=O)(=O)(Cc1nc(oc1C)-c1ccccc1C)CC(=O)NCc1ccccc1C

InChI:

InChI=1/C22H24N2O4S/c1-15-8-4-6-10-18(15)12-23-21(25)14-29(26,27)13-20-17(3)28-22(24-20)19-11-7-5-9-16(19)2/h4-11H,12-14H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2463 kcal/mol

Physical Properties
Molecular Weight: 412.51 g/mol	logS: -6.32442	SlogP: 4.03086	Reactive groups: 0

Topological Properties
Globularity: 0.042392	Sterimol/B1: 3.53402	Sterimol/B2: 3.90003	Sterimol/B3: 4.02791
Sterimol/B4: 6.35015	Sterimol/L: 21.8321

Surface and Volume Properties
Accessible surface: 710.425	Positive charged surface: 416.948	Negative charged surface: 293.478	Volume: 391
Hydrophobic surface: 600.021	Hydrophilic surface: 110.404

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.