MMsINC Database Search


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

MMsINC code: MMs00974964

Type: Neutral
Formula: C₁₉H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc2CCN(c2cc1)C(=O)C

InChI:

InChI=1/C19H20N2O3S/c1-13-11-15-5-3-4-6-19(15)21(13)25(23,24)17-7-8-18-16(12-17)9-10-20(18)14(2)22/h3-8,12-13H,9-11H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5851 kcal/mol

Physical Properties
Molecular Weight: 356.446 g/mol	logS: -3.92071	SlogP: 2.73544	Reactive groups: 0

Topological Properties
Globularity: 0.095981	Sterimol/B1: 2.24287	Sterimol/B2: 4.1976	Sterimol/B3: 4.29561
Sterimol/B4: 8.14689	Sterimol/L: 14.9963

Surface and Volume Properties
Accessible surface: 574.905	Positive charged surface: 344.188	Negative charged surface: 230.717	Volume: 327.625
Hydrophobic surface: 475.994	Hydrophilic surface: 98.911

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.