MMsINC Database Search


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

MMsINC code: MMs01323584

Type: Neutral
Formula: C₁₉H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(=O)NC1CC1

InChI:

InChI=1/C19H20N2O3S/c1-13-11-14-5-2-3-8-18(14)21(13)25(23,24)17-7-4-6-15(12-17)19(22)20-16-9-10-16/h2-8,12-13,16H,9-11H2,1H3,(H,20,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6512 kcal/mol

Physical Properties
Molecular Weight: 356.446 g/mol	logS: -4.33189	SlogP: 2.71867	Reactive groups: 0

Topological Properties
Globularity: 0.0886569	Sterimol/B1: 2.54838	Sterimol/B2: 4.01535	Sterimol/B3: 4.66257
Sterimol/B4: 7.33684	Sterimol/L: 17.1091

Surface and Volume Properties
Accessible surface: 591.326	Positive charged surface: 333.195	Negative charged surface: 258.131	Volume: 333.375
Hydrophobic surface: 438.649	Hydrophilic surface: 152.677

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.