MMsINC Database Search


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

MMsINC code: MMs01493962

Type: Neutral
Formula: C₁₄H₁₇NO₅S₂

SMILES:

S(CC(=O)NC1CCS(=O)(=O)C1)c1cc2OCCOc2cc1

InChI:

InChI=1/C14H17NO5S2/c16-14(15-10-3-6-22(17,18)9-10)8-21-11-1-2-12-13(7-11)20-5-4-19-12/h1-2,7,10H,3-6,8-9H2,(H,15,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1082 kcal/mol

Physical Properties
Molecular Weight: 343.424 g/mol	logS: -3.29023	SlogP: 0.8532	Reactive groups: 0

Topological Properties
Globularity: 0.0281143	Sterimol/B1: 3.18178	Sterimol/B2: 3.42165	Sterimol/B3: 3.78031
Sterimol/B4: 4.65653	Sterimol/L: 18.5429

Surface and Volume Properties
Accessible surface: 559.404	Positive charged surface: 343.058	Negative charged surface: 216.346	Volume: 290.625
Hydrophobic surface: 387.766	Hydrophilic surface: 171.638

Pharmacophoric Properties
Hydrogen bond donors: 1	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.