MMsINC Database Search


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

MMsINC code: MMs01974053

Type: Neutral
Formula: C₁₂H₁₅NO₂S₃

SMILES:

S1CSCSC1C(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C12H15NO2S3/c1-2-15-10-5-3-9(4-6-10)13-11(14)12-17-7-16-8-18-12/h3-6,12H,2,7-8H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4696 kcal/mol

Physical Properties
Molecular Weight: 301.455 g/mol	logS: -4.38077	SlogP: 3.4781	Reactive groups: 0

Topological Properties
Globularity: 0.0228277	Sterimol/B1: 2.8769	Sterimol/B2: 3.14954	Sterimol/B3: 3.67654
Sterimol/B4: 3.8667	Sterimol/L: 17.594

Surface and Volume Properties
Accessible surface: 518.644	Positive charged surface: 303.657	Negative charged surface: 214.988	Volume: 266.625
Hydrophobic surface: 323.138	Hydrophilic surface: 195.506

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