MMsINC Database Search


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

MMsINC code: MMs00228619

Type: Neutral
Formula: C₁₉H₂₀N₂O₄S₂

SMILES:

s1cccc1C1N(CCN2CCOCC2)C(=O)C(=O)C1C(=O)c1sccc1

InChI:

InChI=1/C19H20N2O4S2/c22-17(14-4-2-12-27-14)15-16(13-3-1-11-26-13)21(19(24)18(15)23)6-5-20-7-9-25-10-8-20/h1-4,11-12,15-16H,5-10H2/t15-,16+/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9484 kcal/mol

Physical Properties
Molecular Weight: 404.511 g/mol	logS: -3.56365	SlogP: 2.1888	Reactive groups: 0

Topological Properties
Globularity: 0.115312	Sterimol/B1: 2.47923	Sterimol/B2: 3.05117	Sterimol/B3: 6.05905
Sterimol/B4: 8.14498	Sterimol/L: 17.4215

Surface and Volume Properties
Accessible surface: 644.259	Positive charged surface: 357.846	Negative charged surface: 286.413	Volume: 358
Hydrophobic surface: 530.305	Hydrophilic surface: 113.954

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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