MMsINC Database Search


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

MMsINC code: MMs01551067

Type: Neutral
Formula: C₁₂H₁₇NO₄S

SMILES:

S(=O)(=O)(NCCCC)c1cc2OCCOc2cc1

InChI:

InChI=1/C12H17NO4S/c1-2-3-6-13-18(14,15)10-4-5-11-12(9-10)17-8-7-16-11/h4-5,9,13H,2-3,6-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.9296 kcal/mol

Physical Properties
Molecular Weight: 271.337 g/mol	logS: -2.51666	SlogP: 1.5362	Reactive groups: 0

Topological Properties
Globularity: 0.0753277	Sterimol/B1: 2.81041	Sterimol/B2: 2.98673	Sterimol/B3: 4.69458
Sterimol/B4: 7.14834	Sterimol/L: 14.6841

Surface and Volume Properties
Accessible surface: 498.659	Positive charged surface: 340.14	Negative charged surface: 158.518	Volume: 245.75
Hydrophobic surface: 371.221	Hydrophilic surface: 127.438

Pharmacophoric Properties
Hydrogen bond donors: 1	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.