MMsINC Database Search


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MMsINC code: MMs02209275

Type: Neutral
Formula: C₂₂H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(=O)Nc1c2c(cccc2)c(OC)cc1

InChI:

InChI=1/C22H24N2O4S/c1-4-24(5-2)29(26,27)17-12-10-16(11-13-17)22(25)23-20-14-15-21(28-3)19-9-7-6-8-18(19)20/h6-15H,4-5H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.524 kcal/mol

Physical Properties
Molecular Weight: 412.51 g/mol	logS: -5.85111	SlogP: 4.1312	Reactive groups: 0

Topological Properties
Globularity: 0.0336512	Sterimol/B1: 2.83905	Sterimol/B2: 3.53693	Sterimol/B3: 4.93632
Sterimol/B4: 6.58704	Sterimol/L: 19.8844

Surface and Volume Properties
Accessible surface: 669.464	Positive charged surface: 401.371	Negative charged surface: 257.741	Volume: 388
Hydrophobic surface: 536.832	Hydrophilic surface: 132.632

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.