MMsINC Database Search


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

MMsINC code: MMs02056718

Type: Neutral
Formula: C₁₂H₁₇NO₄S₂

SMILES:

S(=O)(=O)(NC1CCS(=O)(=O)C1)c1ccc(cc1)CC

InChI:

InChI=1/C12H17NO4S2/c1-2-10-3-5-12(6-4-10)19(16,17)13-11-7-8-18(14,15)9-11/h3-6,11,13H,2,7-9H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.6313 kcal/mol

Physical Properties
Molecular Weight: 303.403 g/mol	logS: -2.67378	SlogP: 0.71437	Reactive groups: 0

Topological Properties
Globularity: 0.0948001	Sterimol/B1: 3.48981	Sterimol/B2: 3.75958	Sterimol/B3: 4.18249
Sterimol/B4: 5.96598	Sterimol/L: 14.4741

Surface and Volume Properties
Accessible surface: 494.787	Positive charged surface: 262.623	Negative charged surface: 232.164	Volume: 259.375
Hydrophobic surface: 314.79	Hydrophilic surface: 179.997

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.