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MMsINC code: MMs02910140

Type: Neutral
Formula: C₁₇H₁₆N₂O₇S

SMILES:

S(Oc1ccccc1C(=O)NCC(=O)NCC(O)=O)(=O)(=O)c1ccccc1

InChI:

InChI=1/C17H16N2O7S/c20-15(18-11-16(21)22)10-19-17(23)13-8-4-5-9-14(13)26-27(24,25)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,18,20)(H,19,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.415 kcal/mol

Physical Properties
Molecular Weight: 392.388 g/mol	logS: -3.79675	SlogP: 0.3849	Reactive groups: 0

Topological Properties
Globularity: 0.0745645	Sterimol/B1: 2.79988	Sterimol/B2: 3.00787	Sterimol/B3: 4.63732
Sterimol/B4: 7.98549	Sterimol/L: 16.6478

Surface and Volume Properties
Accessible surface: 575.934	Positive charged surface: 315.521	Negative charged surface: 260.413	Volume: 323.5
Hydrophobic surface: 336.081	Hydrophilic surface: 239.853

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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

MMs02910141
PUBCHEM-ZINC02689487