MMsINC Database Search


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

MMsINC code: MMs00933402

Type: Neutral
Formula: C₁₈H₂₁NO₄S₂

SMILES:

s1cccc1CN(C(=O)COc1ccccc1C)C1CCS(=O)(=O)C1

InChI:

InChI=1/C18H21NO4S2/c1-14-5-2-3-7-17(14)23-12-18(20)19(11-16-6-4-9-24-16)15-8-10-25(21,22)13-15/h2-7,9,15H,8,10-13H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.418 kcal/mol

Physical Properties
Molecular Weight: 379.501 g/mol	logS: -3.69866	SlogP: 2.91762	Reactive groups: 0

Topological Properties
Globularity: 0.102297	Sterimol/B1: 2.54631	Sterimol/B2: 2.96827	Sterimol/B3: 4.84174
Sterimol/B4: 8.90677	Sterimol/L: 15.603

Surface and Volume Properties
Accessible surface: 602.498	Positive charged surface: 323.079	Negative charged surface: 279.419	Volume: 340.75
Hydrophobic surface: 502.858	Hydrophilic surface: 99.64

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

Ions/Tautomers related molecules: no related molecules available.