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MMsINC code: MMs03431090

Type: Neutral
Formula: C₁₈H₁₆N₄O₅S

SMILES:

S(=O)(=O)(Nc1ncccc1)c1ccc(NNc2cc(C(O)=O)c(O)cc2)cc1

InChI:

InChI=1/C18H16N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20-21,23H,(H,19,22)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6848 kcal/mol

Physical Properties
Molecular Weight: 400.415 g/mol	logS: -2.84333	SlogP: 2.7252	Reactive groups: 0

Topological Properties
Globularity: 0.0497057	Sterimol/B1: 2.29627	Sterimol/B2: 3.25475	Sterimol/B3: 5.78336
Sterimol/B4: 7.30185	Sterimol/L: 17.3153

Surface and Volume Properties
Accessible surface: 628.6	Positive charged surface: 343.194	Negative charged surface: 285.406	Volume: 338.75
Hydrophobic surface: 386.306	Hydrophilic surface: 242.294

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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

MMs03431091
PUBCHEM-ZINC05889717