MMsINC Database Search


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MMsINC code: MMs02051449

Type: Neutral
Formula: C₂₂H₂₄N₂O₄S

SMILES:

s1c(nc(C)c1CCNC(=O)c1cc(OC)ccc1)-c1cc(OC)c(OC)cc1

InChI:

InChI=1/C22H24N2O4S/c1-14-20(10-11-23-21(25)15-6-5-7-17(12-15)26-2)29-22(24-14)16-8-9-18(27-3)19(13-16)28-4/h5-9,12-13H,10-11H2,1-4H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.394 kcal/mol

Physical Properties
Molecular Weight: 412.51 g/mol	logS: -5.53312	SlogP: 4.11679	Reactive groups: 0

Topological Properties
Globularity: 0.0308719	Sterimol/B1: 2.0581	Sterimol/B2: 3.63508	Sterimol/B3: 3.98319
Sterimol/B4: 7.84903	Sterimol/L: 23.3533

Surface and Volume Properties
Accessible surface: 729.698	Positive charged surface: 514.074	Negative charged surface: 215.625	Volume: 392.5
Hydrophobic surface: 643.558	Hydrophilic surface: 86.14

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.