MMsINC Database Search


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

MMsINC code: MMs02364672

Type: Neutral
Formula: C₁₄H₁₇NO₂S₂

SMILES:

S(=O)(=O)(C1CCCCC1SC#N)c1ccc(cc1)C

InChI:

InChI=1/C14H17NO2S2/c1-11-6-8-12(9-7-11)19(16,17)14-5-3-2-4-13(14)18-10-15/h6-9,13-14H,2-5H2,1H3/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1258 kcal/mol

Physical Properties
Molecular Weight: 295.427 g/mol	logS: -4.38062	SlogP: 3.2942	Reactive groups: 0

Topological Properties
Globularity: 0.092431	Sterimol/B1: 2.93078	Sterimol/B2: 4.18954	Sterimol/B3: 4.26951
Sterimol/B4: 4.99389	Sterimol/L: 15.4461

Surface and Volume Properties
Accessible surface: 500.11	Positive charged surface: 273.165	Negative charged surface: 226.945	Volume: 270.375
Hydrophobic surface: 350.271	Hydrophilic surface: 149.839

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.