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MMsINC code: MMs03865260

Type: Ionized
Formula: C₁₇H₁₇N₂O₄S-

SMILES:

S(=O)(=O)(N\N=C(\CCC(=O)[O-])/c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C17H18N2O4S/c1-13-7-9-15(10-8-13)24(22,23)19-18-16(11-12-17(20)21)14-5-3-2-4-6-14/h2-10,19H,11-12H2,1H3,(H,20,21)/p-1/b18-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.235 kcal/mol

Physical Properties
Molecular Weight: 345.399 g/mol	logS: -4.30549	SlogP: 1.20772	Reactive groups: 0

Topological Properties
Globularity: 0.0955814	Sterimol/B1: 3.17969	Sterimol/B2: 4.84242	Sterimol/B3: 5.59552
Sterimol/B4: 6.20005	Sterimol/L: 15.9836

Surface and Volume Properties
Accessible surface: 587.842	Positive charged surface: 298.99	Negative charged surface: 288.852	Volume: 314.5
Hydrophobic surface: 411.746	Hydrophilic surface: 176.096

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs03865259
PUBCHEM-ZINC06814729