MMsINC Database Search


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

MMsINC code: MMs01048448

Type: Neutral
Formula: C₂₀H₂₂N₂O₄S

SMILES:

S(=O)(=O)(Nc1cc(OC)ccc1)c1cc2CC(N(c2cc1)C(=O)C1CC1)C

InChI:

InChI=1/C20H22N2O4S/c1-13-10-15-11-18(8-9-19(15)22(13)20(23)14-6-7-14)27(24,25)21-16-4-3-5-17(12-16)26-2/h3-5,8-9,11-14,21H,6-7,10H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.91 kcal/mol

Physical Properties
Molecular Weight: 386.472 g/mol	logS: -4.01314	SlogP: 3.18357	Reactive groups: 0

Topological Properties
Globularity: 0.109975	Sterimol/B1: 3.29919	Sterimol/B2: 4.72034	Sterimol/B3: 4.85714
Sterimol/B4: 6.58856	Sterimol/L: 15.7664

Surface and Volume Properties
Accessible surface: 633.17	Positive charged surface: 399.279	Negative charged surface: 233.891	Volume: 355.75
Hydrophobic surface: 464.991	Hydrophilic surface: 168.179

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.