MMsINC Database Search


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

MMsINC code: MMs03679600

Type: Neutral
Formula: C₁₉H₂₀N₂O₃S

SMILES:

S1CCC(=O)N(Cc2cccnc2)C1c1ccc(OC(=O)CC)cc1

InChI:

InChI=1/C19H20N2O3S/c1-2-18(23)24-16-7-5-15(6-8-16)19-21(17(22)9-11-25-19)13-14-4-3-10-20-12-14/h3-8,10,12,19H,2,9,11,13H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7256 kcal/mol

Physical Properties
Molecular Weight: 356.446 g/mol	logS: -3.39344	SlogP: 3.9232	Reactive groups: 0

Topological Properties
Globularity: 0.0712395	Sterimol/B1: 3.51919	Sterimol/B2: 3.69352	Sterimol/B3: 5.6026
Sterimol/B4: 5.88853	Sterimol/L: 17.2815

Surface and Volume Properties
Accessible surface: 598.412	Positive charged surface: 393.411	Negative charged surface: 205.001	Volume: 335
Hydrophobic surface: 464.917	Hydrophilic surface: 133.495

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.