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MMsINC code: MMs01961807

Type: Neutral
Formula: C₁₄H₁₃N₃O₅S

SMILES:

S=C1NC(=O)C(=CNC(Cc2ccc(O)cc2)C(O)=O)C(=O)N1

InChI:

InChI=1/C14H13N3O5S/c18-8-3-1-7(2-4-8)5-10(13(21)22)15-6-9-11(19)16-14(23)17-12(9)20/h1-4,6,10,15,18H,5H2,(H,21,22)(H2,16,17,19,20,23)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0617 kcal/mol

Physical Properties
Molecular Weight: 335.34 g/mol	logS: -3.29343	SlogP: -0.60773	Reactive groups: 0

Topological Properties
Globularity: 0.144285	Sterimol/B1: 3.79579	Sterimol/B2: 4.18445	Sterimol/B3: 5.40923
Sterimol/B4: 6.61121	Sterimol/L: 14.4813

Surface and Volume Properties
Accessible surface: 547.55	Positive charged surface: 283.673	Negative charged surface: 263.877	Volume: 280.125
Hydrophobic surface: 195.297	Hydrophilic surface: 352.253

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

MMs01961808
IBS-ZINC06661367