MMsINC Database Search


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

MMsINC code: MMs01992641

Type: Neutral
Formula: C₁₇H₁₅NO₂S₂

SMILES:

s1cccc1C(=O)CC(SCc1occc1)c1cccnc1

InChI:

InChI=1/C17H15NO2S2/c19-15(16-6-3-9-21-16)10-17(13-4-1-7-18-11-13)22-12-14-5-2-8-20-14/h1-9,11,17H,10,12H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9573 kcal/mol

Physical Properties
Molecular Weight: 329.444 g/mol	logS: -4.39949	SlogP: 5.3455	Reactive groups: 0

Topological Properties
Globularity: 0.0902481	Sterimol/B1: 2.64944	Sterimol/B2: 2.9342	Sterimol/B3: 4.15727
Sterimol/B4: 10.2887	Sterimol/L: 15.3069

Surface and Volume Properties
Accessible surface: 574.482	Positive charged surface: 297.732	Negative charged surface: 276.75	Volume: 305.75
Hydrophobic surface: 499.616	Hydrophilic surface: 74.866

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.