MMsINC Database Search


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MMsINC code: MMs00984945

Type: Neutral
Formula: C₂₂H₂₄N₂O₂S

SMILES:

S(Cc1nc(oc1C)-c1cc(ccc1)C)CC(=O)NCCc1ccccc1

InChI:

InChI=1/C22H24N2O2S/c1-16-7-6-10-19(13-16)22-24-20(17(2)26-22)14-27-15-21(25)23-12-11-18-8-4-3-5-9-18/h3-10,13H,11-12,14-15H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5266 kcal/mol

Physical Properties
Molecular Weight: 380.512 g/mol	logS: -6.79268	SlogP: 4.81691	Reactive groups: 0

Topological Properties
Globularity: 0.0340379	Sterimol/B1: 2.3403	Sterimol/B2: 4.25493	Sterimol/B3: 5.31789
Sterimol/B4: 6.28578	Sterimol/L: 23.2601

Surface and Volume Properties
Accessible surface: 732.785	Positive charged surface: 447.78	Negative charged surface: 285.005	Volume: 380.5
Hydrophobic surface: 624.271	Hydrophilic surface: 108.514

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.