MMsINC Database Search


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MMsINC code: MMs01298986

Type: Ionized
Formula: C₁₃H₂₃N₂O₂S₂+

SMILES:

s1cccc1S(=O)(=O)NC(C[NH+]1CCCCC1)(C)C

InChI:

InChI=1/C13H22N2O2S2/c1-13(2,11-15-8-4-3-5-9-15)14-19(16,17)12-7-6-10-18-12/h6-7,10,14H,3-5,8-9,11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.0708 kcal/mol

Physical Properties
Molecular Weight: 303.471 g/mol	logS: -2.46994	SlogP: 0.8738	Reactive groups: 0

Topological Properties
Globularity: 0.11069	Sterimol/B1: 2.37522	Sterimol/B2: 4.11713	Sterimol/B3: 4.61036
Sterimol/B4: 5.3915	Sterimol/L: 15.0499

Surface and Volume Properties
Accessible surface: 515.781	Positive charged surface: 321.268	Negative charged surface: 194.513	Volume: 288.25
Hydrophobic surface: 404.296	Hydrophilic surface: 111.485

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs01298985
ENAMINE-ZINC03184654