MMsINC Database Search


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

MMsINC code: MMs03184723

Type: Neutral
Formula: C₁₉H₂₆N₂O₃S₂

SMILES:

s1cccc1CN(Cc1ccccc1)C(=O)CN(S(=O)(=O)C)C(CC)C

InChI:

InChI=1/C19H26N2O3S2/c1-4-16(2)21(26(3,23)24)15-19(22)20(14-18-11-8-12-25-18)13-17-9-6-5-7-10-17/h5-12,16H,4,13-15H2,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0242 kcal/mol

Physical Properties
Molecular Weight: 394.56 g/mol	logS: -3.73982	SlogP: 3.8698	Reactive groups: 0

Topological Properties
Globularity: 0.158388	Sterimol/B1: 3.57786	Sterimol/B2: 5.27856	Sterimol/B3: 6.07177
Sterimol/B4: 6.75474	Sterimol/L: 14.6006

Surface and Volume Properties
Accessible surface: 613.647	Positive charged surface: 345.138	Negative charged surface: 268.508	Volume: 373
Hydrophobic surface: 511.495	Hydrophilic surface: 102.152

Pharmacophoric Properties
Hydrogen bond donors: 0	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.