MMsINC Database Search


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

MMsINC code: MMs01276454

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1Cc2c(CC1C(=O)Nc1ccc(OC)cc1)cccc2)CC

InChI:

InChI=1/C19H22N2O4S/c1-3-26(23,24)21-13-15-7-5-4-6-14(15)12-18(21)19(22)20-16-8-10-17(25-2)11-9-16/h4-11,18H,3,12-13H2,1-2H3,(H,20,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.339 kcal/mol

Physical Properties
Molecular Weight: 374.461 g/mol	logS: -3.80037	SlogP: 2.67667	Reactive groups: 0

Topological Properties
Globularity: 0.0417556	Sterimol/B1: 2.12285	Sterimol/B2: 2.98364	Sterimol/B3: 3.79154
Sterimol/B4: 8.53649	Sterimol/L: 18.2995

Surface and Volume Properties
Accessible surface: 593.009	Positive charged surface: 374.779	Negative charged surface: 218.23	Volume: 341.625
Hydrophobic surface: 491.146	Hydrophilic surface: 101.863

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.