MMsINC Database Search


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MMsINC code: MMs01711729

Type: Neutral
Formula: C₂₂H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(C)C)c1cc(NC(=O)c2ccc(cc2)-c2ccccc2)c(OC)cc1

InChI:

InChI=1/C22H22N2O4S/c1-24(2)29(26,27)19-13-14-21(28-3)20(15-19)23-22(25)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-15H,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.415 kcal/mol

Physical Properties
Molecular Weight: 410.494 g/mol	logS: -5.74519	SlogP: 3.8648	Reactive groups: 0

Topological Properties
Globularity: 0.0374775	Sterimol/B1: 2.12378	Sterimol/B2: 2.18247	Sterimol/B3: 4.80768
Sterimol/B4: 9.85563	Sterimol/L: 20.2789

Surface and Volume Properties
Accessible surface: 686.607	Positive charged surface: 420.868	Negative charged surface: 253.926	Volume: 382.25
Hydrophobic surface: 593.539	Hydrophilic surface: 93.068

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.