MMsINC Database Search


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MMsINC code: MMs01013674

Type: Neutral
Formula: C₂₂H₂₄N₂O₄S

SMILES:

S(=O)(=O)(Cc1nc(oc1C)-c1ccc(cc1)C)CC(=O)NCc1ccccc1C

InChI:

InChI=1/C22H24N2O4S/c1-15-8-10-18(11-9-15)22-24-20(17(3)28-22)13-29(26,27)14-21(25)23-12-19-7-5-4-6-16(19)2/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)=65.4186 kcal/mol

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

Topological Properties
Globularity: 0.021713	Sterimol/B1: 2.50973	Sterimol/B2: 3.11688	Sterimol/B3: 3.83607
Sterimol/B4: 8.22208	Sterimol/L: 23.0302

Surface and Volume Properties
Accessible surface: 726.235	Positive charged surface: 424.569	Negative charged surface: 301.667	Volume: 386.75
Hydrophobic surface: 608.876	Hydrophilic surface: 117.359

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.