MMsINC Database Search


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MMsINC code: MMs01505574

Type: Neutral
Formula: C₂₂H₂₈N₂O₄S

SMILES:

S(=O)(=O)(N(C)c1ccccc1OC)c1cc(C(=O)NC2CCCCC2)c(cc1)C

InChI:

InChI=1/C22H28N2O4S/c1-16-13-14-18(15-19(16)22(25)23-17-9-5-4-6-10-17)29(26,27)24(2)20-11-7-8-12-21(20)28-3/h7-8,11-15,17H,4-6,9-10H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8941 kcal/mol

Physical Properties
Molecular Weight: 416.542 g/mol	logS: -5.26387	SlogP: 3.89122	Reactive groups: 0

Topological Properties
Globularity: 0.0743924	Sterimol/B1: 2.23737	Sterimol/B2: 4.35897	Sterimol/B3: 4.36864
Sterimol/B4: 9.07346	Sterimol/L: 18.445

Surface and Volume Properties
Accessible surface: 666.282	Positive charged surface: 459.766	Negative charged surface: 206.516	Volume: 397.5
Hydrophobic surface: 589.78	Hydrophilic surface: 76.502

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.