MMsINC Database Search


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

MMsINC code: MMs00979059

Type: Neutral
Formula: C₁₂H₁₇NO₄S₂

SMILES:

S(=O)(=O)(NCCc1ccccc1)C1CCS(=O)(=O)C1

InChI:

InChI=1/C12H17NO4S2/c14-18(15)9-7-12(10-18)19(16,17)13-8-6-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.0779 kcal/mol

Physical Properties
Molecular Weight: 303.403 g/mol	logS: -1.69015	SlogP: 0.33557	Reactive groups: 0

Topological Properties
Globularity: 0.0909198	Sterimol/B1: 3.06253	Sterimol/B2: 3.39946	Sterimol/B3: 4.17519
Sterimol/B4: 5.85654	Sterimol/L: 14.4083

Surface and Volume Properties
Accessible surface: 503.373	Positive charged surface: 256.235	Negative charged surface: 247.138	Volume: 260
Hydrophobic surface: 347.861	Hydrophilic surface: 155.512

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.