MMsINC Database Search


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

MMsINC code: MMs01186404

Type: Neutral
Formula: C₁₆H₁₇NO₂S₂

SMILES:

S1CC(=O)N(CC(O)c2ccccc2)C1c1sccc1C

InChI:

InChI=1/C16H17NO2S2/c1-11-7-8-20-15(11)16-17(14(19)10-21-16)9-13(18)12-5-3-2-4-6-12/h2-8,13,16,18H,9-10H2,1H3/t13-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8223 kcal/mol

Physical Properties
Molecular Weight: 319.449 g/mol	logS: -3.97897	SlogP: 3.55512	Reactive groups: 0

Topological Properties
Globularity: 0.166253	Sterimol/B1: 2.06746	Sterimol/B2: 3.26329	Sterimol/B3: 6.00886
Sterimol/B4: 7.59322	Sterimol/L: 13.0795

Surface and Volume Properties
Accessible surface: 520.62	Positive charged surface: 266.785	Negative charged surface: 253.835	Volume: 295.5
Hydrophobic surface: 428.192	Hydrophilic surface: 92.428

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.