MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01440465

Type: Neutral
Formula: C₂₀H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(CCC)CC(=O)Nc1ccccc1C)\C=C\c1ccccc1

InChI:

InChI=1/C20H24N2O3S/c1-3-14-22(16-20(23)21-19-12-8-7-9-17(19)2)26(24,25)15-13-18-10-5-4-6-11-18/h4-13,15H,3,14,16H2,1-2H3,(H,21,23)/b15-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4843 kcal/mol

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -4.20093	SlogP: 3.64622	Reactive groups: 0

Topological Properties
Globularity: 0.0558368	Sterimol/B1: 1.99189	Sterimol/B2: 2.74112	Sterimol/B3: 5.49388
Sterimol/B4: 9.97663	Sterimol/L: 18.8799

Surface and Volume Properties
Accessible surface: 659.421	Positive charged surface: 374.567	Negative charged surface: 284.855	Volume: 363.25
Hydrophobic surface: 554.006	Hydrophilic surface: 105.415

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.