MMsINC Database Search


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MMsINC code: MMs03171187

Type: Ionized
Formula: C₁₄H₁₉N₂O₂S+

SMILES:

S(=O)(=O)(NCC[NH+](C)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C14H18N2O2S/c1-16(2)10-9-15-19(17,18)14-8-7-12-5-3-4-6-13(12)11-14/h3-8,11,15H,9-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3494 kcal/mol

Physical Properties
Molecular Weight: 279.384 g/mol	logS: -2.97424	SlogP: 0.2626	Reactive groups: 0

Topological Properties
Globularity: 0.0754972	Sterimol/B1: 2.57276	Sterimol/B2: 2.80328	Sterimol/B3: 4.36377
Sterimol/B4: 6.96572	Sterimol/L: 15.232

Surface and Volume Properties
Accessible surface: 523.319	Positive charged surface: 345.129	Negative charged surface: 166.281	Volume: 271.375
Hydrophobic surface: 386.286	Hydrophilic surface: 137.033

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:

MMs03171186
PUBCHEM-ZINC04784967