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MMsINC code: MMs02368193

Type: Neutral
Formula: C₁₅H₁₄N₂O₄S

SMILES:

S(=O)(=O)(N\N=C(\C(O)=O)/c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C15H14N2O4S/c1-11-7-9-13(10-8-11)22(20,21)17-16-14(15(18)19)12-5-3-2-4-6-12/h2-10,17H,1H3,(H,18,19)/b16-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.458 kcal/mol

Physical Properties
Molecular Weight: 318.353 g/mol	logS: -4.2812	SlogP: 1.76222	Reactive groups: 0

Topological Properties
Globularity: 0.108638	Sterimol/B1: 2.82975	Sterimol/B2: 5.13488	Sterimol/B3: 5.2262
Sterimol/B4: 5.62499	Sterimol/L: 15.6292

Surface and Volume Properties
Accessible surface: 538.888	Positive charged surface: 274.99	Negative charged surface: 263.898	Volume: 276.25
Hydrophobic surface: 372.928	Hydrophilic surface: 165.96

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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

MMs02368194
NCID-ZINC01762818