MMsINC Database Search


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

MMsINC code: MMs03038516

Type: Neutral
Formula: C₂₀H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc2c([nH]c(-c3ccccc3C)c2C=O)cc1

InChI:

InChI=1/C20H20N2O3S/c1-14-6-2-3-7-16(14)20-18(13-23)17-12-15(8-9-19(17)21-20)26(24,25)22-10-4-5-11-22/h2-3,6-9,12-13,21H,4-5,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0111 kcal/mol

Physical Properties
Molecular Weight: 368.457 g/mol	logS: -5.01593	SlogP: 3.74032	Reactive groups: 1

Topological Properties
Globularity: 0.107944	Sterimol/B1: 2.67969	Sterimol/B2: 3.69217	Sterimol/B3: 5.67952
Sterimol/B4: 6.3049	Sterimol/L: 17.4053

Surface and Volume Properties
Accessible surface: 605.029	Positive charged surface: 354.25	Negative charged surface: 245.505	Volume: 342
Hydrophobic surface: 479.059	Hydrophilic surface: 125.97

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.