MMsINC Database Search


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

MMsINC code: MMs00280410

Type: Ionized
Formula: C₁₇H₁₇NO₃S₂

SMILES:

s1c2c([n+](CCCS(=O)(=O)[O-])c1C)cc(cc2)-c1ccccc1

InChI:

InChI=1/C17H17NO3S2/c1-13-18(10-5-11-23(19,20)21)16-12-15(8-9-17(16)22-13)14-6-3-2-4-7-14/h2-4,6-9,12H,5,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8864 kcal/mol

Physical Properties
Molecular Weight: 347.459 g/mol	logS: -4.65212	SlogP: 3.36592	Reactive groups: 0

Topological Properties
Globularity: 0.0983306	Sterimol/B1: 3.48666	Sterimol/B2: 3.56651	Sterimol/B3: 4.06961
Sterimol/B4: 8.71199	Sterimol/L: 13.7909

Surface and Volume Properties
Accessible surface: 577.746	Positive charged surface: 276.672	Negative charged surface: 297.807	Volume: 313.75
Hydrophobic surface: 448.532	Hydrophilic surface: 129.214

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 3	Basic groups: 1
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:

Parent related molecule:

MMs00280409
ASINEX-ZINC02895870