MMsINC Database Search


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

MMsINC code: MMs02677596

Type: Neutral
Formula: C₁₅H₁₁NO₂S₂

SMILES:

s1c2c(nc1SC(=O)COc1ccccc1)cccc2

InChI:

InChI=1/C15H11NO2S2/c17-14(10-18-11-6-2-1-3-7-11)20-15-16-12-8-4-5-9-13(12)19-15/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4421 kcal/mol

Physical Properties
Molecular Weight: 301.39 g/mol	logS: -5.92516	SlogP: 3.994	Reactive groups: 0

Topological Properties
Globularity: 0.00208866	Sterimol/B1: 2.37402	Sterimol/B2: 2.37607	Sterimol/B3: 3.86783
Sterimol/B4: 4.31459	Sterimol/L: 18.6031

Surface and Volume Properties
Accessible surface: 528.444	Positive charged surface: 259.042	Negative charged surface: 269.402	Volume: 266.75
Hydrophobic surface: 464.105	Hydrophilic surface: 64.339

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.