MMsINC Database Search


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MMsINC code: MMs03653515

Type: Neutral
Formula: C₁₅H₁₈N₂O₄S

SMILES:

S(=O)(=O)(NCc1c([O-])c([nH+]cc1CO)C)Cc1ccccc1

InChI:

InChI=1/C15H18N2O4S/c1-11-15(19)14(13(9-18)7-16-11)8-17-22(20,21)10-12-5-3-2-4-6-12/h2-7,17-19H,8-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6352 kcal/mol

Physical Properties
Molecular Weight: 322.385 g/mol	logS: -1.63518	SlogP: 1.86402	Reactive groups: 0

Topological Properties
Globularity: 0.0483454	Sterimol/B1: 2.29406	Sterimol/B2: 2.98075	Sterimol/B3: 4.33683
Sterimol/B4: 8.24818	Sterimol/L: 16.4922

Surface and Volume Properties
Accessible surface: 551.062	Positive charged surface: 339.344	Negative charged surface: 211.718	Volume: 289
Hydrophobic surface: 353.679	Hydrophilic surface: 197.383

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 1	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: no related molecules available.