MMsINC Database Search


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MMsINC code: MMs03273524

Type: Ionized
Formula: C₁₃H₂₃N₂O₂S+

SMILES:

S(=O)(=O)(NCCC[NH+](CC)CC)c1ccccc1

InChI:

InChI=1/C13H22N2O2S/c1-3-15(4-2)12-8-11-14-18(16,17)13-9-6-5-7-10-13/h5-7,9-10,14H,3-4,8,11-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.94466 kcal/mol

Physical Properties
Molecular Weight: 271.405 g/mol	logS: -1.95255	SlogP: 0.2797	Reactive groups: 0

Topological Properties
Globularity: 0.0951054	Sterimol/B1: 2.41804	Sterimol/B2: 2.88585	Sterimol/B3: 4.78692
Sterimol/B4: 7.15441	Sterimol/L: 14.5266

Surface and Volume Properties
Accessible surface: 539.176	Positive charged surface: 350.346	Negative charged surface: 188.83	Volume: 276.5
Hydrophobic surface: 393.742	Hydrophilic surface: 145.434

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:

MMs03273523
PUBCHEM-ZINC05453210