MMsINC Database Search


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MMsINC code: MMs01374102

Type: Tautomer
Formula: C₁₉H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)CC(O)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C19H24N2O3S/c1-16-7-9-18(10-8-16)25(23,24)21-13-11-20(12-14-21)15-19(22)17-5-3-2-4-6-17/h2-10,19,22H,11-15H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5571 kcal/mol

Physical Properties
Molecular Weight: 360.478 g/mol	logS: -3.38445	SlogP: 2.13042	Reactive groups: 0

Topological Properties
Globularity: 0.0617292	Sterimol/B1: 2.35002	Sterimol/B2: 3.53894	Sterimol/B3: 3.98803
Sterimol/B4: 6.34502	Sterimol/L: 20.1619

Surface and Volume Properties
Accessible surface: 618.299	Positive charged surface: 382.38	Negative charged surface: 235.919	Volume: 344.625
Hydrophobic surface: 527.333	Hydrophilic surface: 90.966

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:

Parent related molecule:

MMs01374101
ENAMINE-ZINC03327183