MMsINC Database Search


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MMsINC code: MMs02914853

Type: Ionized
Formula: C₁₁H₁₉N₂O₂S+

SMILES:

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

InChI:

InChI=1/C11H18N2O2S/c1-13(2)10-6-9-12-16(14,15)11-7-4-3-5-8-11/h3-5,7-8,12H,6,9-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.4866 kcal/mol

Physical Properties
Molecular Weight: 243.351 g/mol	logS: -1.29813	SlogP: -0.5005	Reactive groups: 0

Topological Properties
Globularity: 0.119425	Sterimol/B1: 2.7114	Sterimol/B2: 4.45714	Sterimol/B3: 4.57847
Sterimol/B4: 5.63996	Sterimol/L: 13.6967

Surface and Volume Properties
Accessible surface: 484.855	Positive charged surface: 336.954	Negative charged surface: 147.9	Volume: 240.5
Hydrophobic surface: 338.791	Hydrophilic surface: 146.064

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

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Parent related molecule:

MMs02914852
PUBCHEM-ZINC02743062