MMsINC Database Search


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MMsINC code: MMs01314525

Type: Neutral
Formula: C₂₂H₂₂N₂O₄S

SMILES:

S(=O)(=O)(NCc1occc1)c1ccc(cc1)\C=C\C(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C22H22N2O4S/c1-17-4-6-19(7-5-17)15-23-22(25)13-10-18-8-11-21(12-9-18)29(26,27)24-16-20-3-2-14-28-20/h2-14,24H,15-16H2,1H3,(H,23,25)/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7483 kcal/mol

Physical Properties
Molecular Weight: 410.494 g/mol	logS: -5.6361	SlogP: 3.92892	Reactive groups: 0

Topological Properties
Globularity: 0.0466776	Sterimol/B1: 2.73363	Sterimol/B2: 3.74211	Sterimol/B3: 4.89591
Sterimol/B4: 7.8173	Sterimol/L: 21.7618

Surface and Volume Properties
Accessible surface: 731.114	Positive charged surface: 374.214	Negative charged surface: 356.9	Volume: 384.25
Hydrophobic surface: 573.719	Hydrophilic surface: 157.395

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.