MMsINC Database Search


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

MMsINC code: MMs00504406

Type: Neutral
Formula: C₁₂H₁₄N₂O₃S₃

SMILES:

s1c2cc(S(=O)(=O)N3CCOCC3)ccc2nc1SC

InChI:

InChI=1/C12H14N2O3S3/c1-18-12-13-10-3-2-9(8-11(10)19-12)20(15,16)14-4-6-17-7-5-14/h2-3,8H,4-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3221 kcal/mol

Physical Properties
Molecular Weight: 330.453 g/mol	logS: -3.89817	SlogP: 2.0391	Reactive groups: 0

Topological Properties
Globularity: 0.0650935	Sterimol/B1: 2.40255	Sterimol/B2: 3.70731	Sterimol/B3: 4.62041
Sterimol/B4: 4.88384	Sterimol/L: 15.9021

Surface and Volume Properties
Accessible surface: 523.797	Positive charged surface: 298.055	Negative charged surface: 225.742	Volume: 272.25
Hydrophobic surface: 387.638	Hydrophilic surface: 136.159

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.