MMsINC Database Search


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MMsINC code: MMs01710568

Type: Neutral
Formula: C₂₂H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1ccc(cc1)C(=O)NCc1cc(OC)ccc1

InChI:

InChI=1/C22H22N2O4S/c1-24(19-8-4-3-5-9-19)29(26,27)21-13-11-18(12-14-21)22(25)23-16-17-7-6-10-20(15-17)28-2/h3-15H,16H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0217 kcal/mol

Physical Properties
Molecular Weight: 410.494 g/mol	logS: -5.08671	SlogP: 3.7167	Reactive groups: 0

Topological Properties
Globularity: 0.0529496	Sterimol/B1: 2.31294	Sterimol/B2: 3.95656	Sterimol/B3: 4.896
Sterimol/B4: 7.42938	Sterimol/L: 20.8523

Surface and Volume Properties
Accessible surface: 684.955	Positive charged surface: 414.91	Negative charged surface: 270.044	Volume: 382.75
Hydrophobic surface: 574.941	Hydrophilic surface: 110.014

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.