MMsINC Database Search


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

MMsINC code: MMs02056727

Type: Neutral
Formula: C₁₄H₂₁NO₅S₂

SMILES:

S(=O)(=O)(N(CC)C1CCS(=O)(=O)C1)c1cc(C)c(OC)cc1

InChI:

InChI=1/C14H21NO5S2/c1-4-15(12-7-8-21(16,17)10-12)22(18,19)13-5-6-14(20-3)11(2)9-13/h5-6,9,12H,4,7-8,10H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5477 kcal/mol

Physical Properties
Molecular Weight: 347.456 g/mol	logS: -2.29828	SlogP: 1.20132	Reactive groups: 0

Topological Properties
Globularity: 0.106984	Sterimol/B1: 2.30525	Sterimol/B2: 4.23848	Sterimol/B3: 4.63392
Sterimol/B4: 8.14052	Sterimol/L: 14.564

Surface and Volume Properties
Accessible surface: 541.068	Positive charged surface: 324.809	Negative charged surface: 216.259	Volume: 297.125
Hydrophobic surface: 392.394	Hydrophilic surface: 148.674

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.