MMsINC Database Search


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MMsINC code: MMs03707864

Type: Neutral
Formula: C₁₇H₁₉N₂O₄S+

SMILES:

S(=O)(=O)(\N=C\C([n+]1ccccc1)C(OCC)=O)c1ccc(cc1)C

InChI:

InChI=1/C17H19N2O4S/c1-3-23-17(20)16(19-11-5-4-6-12-19)13-18-24(21,22)15-9-7-14(2)8-10-15/h4-13,16H,3H2,1-2H3/q+1/b18-13+/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7445 kcal/mol

Physical Properties
Molecular Weight: 347.415 g/mol	logS: -3.37993	SlogP: 1.94192	Reactive groups: 0

Topological Properties
Globularity: 0.0810128	Sterimol/B1: 2.32556	Sterimol/B2: 2.8748	Sterimol/B3: 5.39259
Sterimol/B4: 8.75909	Sterimol/L: 17.0652

Surface and Volume Properties
Accessible surface: 628.907	Positive charged surface: 370.623	Negative charged surface: 258.284	Volume: 321.125
Hydrophobic surface: 488.871	Hydrophilic surface: 140.036

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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.