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MMsINC code: MMs00290147

Type: Neutral
Formula: C₁₂H₁₃N₃O₅S

SMILES:

S(N=Nc1cc(ccc1)C(O)=O)CC(NC(=O)C)C(O)=O

InChI:

InChI=1/C12H13N3O5S/c1-7(16)13-10(12(19)20)6-21-15-14-9-4-2-3-8(5-9)11(17)18/h2-5,10H,6H2,1H3,(H,13,16)(H,17,18)(H,19,20)/b15-14+/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8952 kcal/mol

Physical Properties
Molecular Weight: 311.318 g/mol	logS: -2.70279	SlogP: 1.706	Reactive groups: 0

Topological Properties
Globularity: 0.0730215	Sterimol/B1: 2.2735	Sterimol/B2: 2.71252	Sterimol/B3: 4.61111
Sterimol/B4: 7.1258	Sterimol/L: 16.5009

Surface and Volume Properties
Accessible surface: 520.755	Positive charged surface: 265.701	Negative charged surface: 255.054	Volume: 264.75
Hydrophobic surface: 300.381	Hydrophilic surface: 220.374

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00290148
ASINEX-ZINC03764908