MMsINC Database Search


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MMsINC code: MMs03301623

Type: Neutral
Formula: C₁₅H₁₉N₂O₂S+

SMILES:

S(=O)(=O)(N)c1ccc(cc1)C[n+]1c(cc(cc1C)C)C

InChI:

InChI=1/C15H19N2O2S/c1-11-8-12(2)17(13(3)9-11)10-14-4-6-15(7-5-14)20(16,18)19/h4-9H,10H2,1-3H3,(H2,16,18,19)/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.189 kcal/mol

Physical Properties
Molecular Weight: 291.395 g/mol	logS: -3.09157	SlogP: 1.86146	Reactive groups: 0

Topological Properties
Globularity: 0.143911	Sterimol/B1: 2.19436	Sterimol/B2: 4.70804	Sterimol/B3: 4.73388
Sterimol/B4: 5.64393	Sterimol/L: 15.4703

Surface and Volume Properties
Accessible surface: 502.307	Positive charged surface: 284.894	Negative charged surface: 217.414	Volume: 272.125
Hydrophobic surface: 351.832	Hydrophilic surface: 150.475

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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Ions/Tautomers related molecules

MMs03301624
PUBCHEM-ZINC05538110