MMsINC Database Search


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MMsINC code: MMs01654951

Type: Ionized
Formula: C₁₃H₂₃N₂O₂S+

SMILES:

S(=O)(=O)(NCC(C[NH+](C)C)(C)C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.5534 kcal/mol

Physical Properties
Molecular Weight: 271.405 g/mol	logS: -1.70167	SlogP: 0.1356	Reactive groups: 0

Topological Properties
Globularity: 0.159488	Sterimol/B1: 3.16979	Sterimol/B2: 3.23731	Sterimol/B3: 4.85265
Sterimol/B4: 6.32246	Sterimol/L: 12.9109

Surface and Volume Properties
Accessible surface: 499.27	Positive charged surface: 343.364	Negative charged surface: 155.905	Volume: 275.125
Hydrophobic surface: 356.076	Hydrophilic surface: 143.194

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:

MMs01654950
ENAMINE-ZINC06085966