MMsINC Database Search


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

MMsINC code: MMs01058317

Type: Neutral
Formula: C₁₉H₂₀N₂O₂S

SMILES:

S(C)c1ccc(cc1)CNCc1c2c(n(C)c1C(O)=O)cccc2

InChI:

InChI=1/C19H20N2O2S/c1-21-17-6-4-3-5-15(17)16(18(21)19(22)23)12-20-11-13-7-9-14(24-2)10-8-13/h3-10,20H,11-12H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7537 kcal/mol

Physical Properties
Molecular Weight: 340.447 g/mol	logS: -4.22091	SlogP: 4.7802	Reactive groups: 0

Topological Properties
Globularity: 0.0981333	Sterimol/B1: 2.28718	Sterimol/B2: 4.49152	Sterimol/B3: 5.54764
Sterimol/B4: 7.06736	Sterimol/L: 16.524

Surface and Volume Properties
Accessible surface: 605.682	Positive charged surface: 366.099	Negative charged surface: 235.112	Volume: 332.375
Hydrophobic surface: 459.964	Hydrophilic surface: 145.718

Pharmacophoric Properties
Hydrogen bond donors: 3	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.