MMsINC Database Search


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MMsINC code: MMs03854533

Type: Neutral
Formula: C₂₂H₂₂N₂O₃S

SMILES:

S(CC=C)c1ncccc1C(=O)N1CC(OCC1)COc1cc(ccc1)C#C

InChI:

InChI=1/C22H22N2O3S/c1-3-13-28-21-20(9-6-10-23-21)22(25)24-11-12-26-19(15-24)16-27-18-8-5-7-17(4-2)14-18/h2-3,5-10,14,19H,1,11-13,15-16H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.324 kcal/mol

Physical Properties
Molecular Weight: 394.495 g/mol	logS: -5.02418	SlogP: 3.26101	Reactive groups: 0

Topological Properties
Globularity: 0.165632	Sterimol/B1: 2.36723	Sterimol/B2: 4.31322	Sterimol/B3: 6.57965
Sterimol/B4: 7.89767	Sterimol/L: 19.7215

Surface and Volume Properties
Accessible surface: 713.946	Positive charged surface: 437.679	Negative charged surface: 276.267	Volume: 380.625
Hydrophobic surface: 586.932	Hydrophilic surface: 127.014

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.