MMsINC Database Search


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MMsINC code: MMs00642112

Type: Neutral
Formula: C₂₂H₂₈N₂O₃S

SMILES:

s1c2c(CCCCC2)c(C(=O)Nc2ccc(OC)cc2)c1NC(=O)C(C)(C)C

InChI:

InChI=1/C22H28N2O3S/c1-22(2,3)21(26)24-20-18(16-8-6-5-7-9-17(16)28-20)19(25)23-14-10-12-15(27-4)13-11-14/h10-13H,5-9H2,1-4H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.664 kcal/mol

Physical Properties
Molecular Weight: 400.543 g/mol	logS: -5.78905	SlogP: 5.26244	Reactive groups: 0

Topological Properties
Globularity: 0.0784486	Sterimol/B1: 2.24336	Sterimol/B2: 3.26991	Sterimol/B3: 3.87427
Sterimol/B4: 11.4189	Sterimol/L: 17.3076

Surface and Volume Properties
Accessible surface: 677.376	Positive charged surface: 462.302	Negative charged surface: 215.074	Volume: 387.75
Hydrophobic surface: 562.375	Hydrophilic surface: 115.001

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.