MMsINC Database Search


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MMsINC code: MMs01593054

Type: Neutral
Formula: C₂₂H₂₁NO₄S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)\C=C\c1cc2c(cc(OC)cc2)cc1

InChI:

InChI=1/C22H21NO4S/c1-23(2)28(25,26)21-11-8-17(9-12-21)22(24)13-5-16-4-6-19-15-20(27-3)10-7-18(19)14-16/h4-15H,1-3H3/b13-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5602 kcal/mol

Physical Properties
Molecular Weight: 395.479 g/mol	logS: -5.80533	SlogP: 3.9948	Reactive groups: 1

Topological Properties
Globularity: 0.0173921	Sterimol/B1: 2.14764	Sterimol/B2: 2.90185	Sterimol/B3: 4.51424
Sterimol/B4: 7.25583	Sterimol/L: 22.2155

Surface and Volume Properties
Accessible surface: 673.301	Positive charged surface: 400.239	Negative charged surface: 262.105	Volume: 370.125
Hydrophobic surface: 571.547	Hydrophilic surface: 101.754

Pharmacophoric Properties
Hydrogen bond donors: 0	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.