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MMsINC code: MMs02767128

Type: Neutral
Formula: C₁₈H₁₄N₄O₅S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)c2ccccc2C(O)=O)cc1

InChI:

InChI=1/C18H14N4O5S/c23-16(14-4-1-2-5-15(14)17(24)25)21-12-6-8-13(9-7-12)28(26,27)22-18-19-10-3-11-20-18/h1-11H,(H,21,23)(H,24,25)(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6361 kcal/mol

Physical Properties
Molecular Weight: 398.399 g/mol	logS: -4.49071	SlogP: 2.2279	Reactive groups: 0

Topological Properties
Globularity: 0.0726092	Sterimol/B1: 2.89513	Sterimol/B2: 2.93103	Sterimol/B3: 4.68673
Sterimol/B4: 7.42738	Sterimol/L: 17.5029

Surface and Volume Properties
Accessible surface: 610.883	Positive charged surface: 353.471	Negative charged surface: 257.412	Volume: 332.75
Hydrophobic surface: 385.377	Hydrophilic surface: 225.506

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

MMs02767129
PUBCHEM-ZINC01087381