MMsINC Database Search


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

MMsINC code: MMs02082358

Type: Neutral
Formula: C₁₅H₁₈N₂O₄S₃

SMILES:

s1c(ccc1S(=O)(=O)Nc1ccc(N2S(=O)(=O)CCCC2)cc1)C

InChI:

InChI=1/C15H18N2O4S3/c1-12-4-9-15(22-12)24(20,21)16-13-5-7-14(8-6-13)17-10-2-3-11-23(17,18)19/h4-9,16H,2-3,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3668 kcal/mol

Physical Properties
Molecular Weight: 386.517 g/mol	logS: -3.79106	SlogP: 2.78732	Reactive groups: 0

Topological Properties
Globularity: 0.0869293	Sterimol/B1: 2.35187	Sterimol/B2: 3.72148	Sterimol/B3: 3.94464
Sterimol/B4: 7.7633	Sterimol/L: 15.0147

Surface and Volume Properties
Accessible surface: 577.641	Positive charged surface: 312.21	Negative charged surface: 265.431	Volume: 320.25
Hydrophobic surface: 435.773	Hydrophilic surface: 141.868

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.