MMsINC Database Search


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MMsINC code: MMs00985555

Type: Neutral
Formula: C₂₂H₂₄N₂O₄S

SMILES:

S(=O)(=O)(Cc1nc(oc1C)-c1ccc(cc1)C)CC(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C22H24N2O4S/c1-15-4-8-18(9-5-15)12-23-21(25)14-29(26,27)13-20-17(3)28-22(24-20)19-10-6-16(2)7-11-19/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)=61.6582 kcal/mol

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

Topological Properties
Globularity: 0.0200207	Sterimol/B1: 2.51148	Sterimol/B2: 3.97652	Sterimol/B3: 4.54929
Sterimol/B4: 6.47284	Sterimol/L: 23.9142

Surface and Volume Properties
Accessible surface: 737.47	Positive charged surface: 440.767	Negative charged surface: 296.702	Volume: 390.625
Hydrophobic surface: 616.155	Hydrophilic surface: 121.315

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.