MMsINC Database Search


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

MMsINC code: MMs00315633

Type: Neutral
Formula: C₁₈H₁₇NO₄S

SMILES:

S(=O)(=O)(NCCCC)c1cc2c(cc1)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C18H17NO4S/c1-2-3-10-19-24(22,23)12-8-9-15-16(11-12)18(21)14-7-5-4-6-13(14)17(15)20/h4-9,11,19H,2-3,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8188 kcal/mol

Physical Properties
Molecular Weight: 343.403 g/mol	logS: -4.76718	SlogP: 2.5404	Reactive groups: 0

Topological Properties
Globularity: 0.0962299	Sterimol/B1: 2.46349	Sterimol/B2: 2.58249	Sterimol/B3: 5.49901
Sterimol/B4: 7.11482	Sterimol/L: 17.4463

Surface and Volume Properties
Accessible surface: 572.688	Positive charged surface: 320.481	Negative charged surface: 252.207	Volume: 309.375
Hydrophobic surface: 395.884	Hydrophilic surface: 176.804

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.