MMsINC Database Search


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MMsINC code: MMs03261966

Type: Neutral
Formula: C₁₄H₁₇N₂O₂S+

SMILES:

S(=O)(=O)([n+]1ccc(N(C)C)cc1)c1ccc(cc1)C

InChI:

InChI=1/C14H17N2O2S/c1-12-4-6-14(7-5-12)19(17,18)16-10-8-13(9-11-16)15(2)3/h4-11H,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0146 kcal/mol

Physical Properties
Molecular Weight: 277.368 g/mol	logS: -2.44464	SlogP: 1.58552	Reactive groups: 0

Topological Properties
Globularity: 0.137737	Sterimol/B1: 2.33563	Sterimol/B2: 3.25863	Sterimol/B3: 4.36978
Sterimol/B4: 6.71573	Sterimol/L: 15.0271

Surface and Volume Properties
Accessible surface: 508.307	Positive charged surface: 334.376	Negative charged surface: 173.931	Volume: 264.5
Hydrophobic surface: 426.533	Hydrophilic surface: 81.774

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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: no related molecules available.