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MMsINC code: MMs00933207

Type: Neutral
Formula: C₁₄H₉NO₅S₂

SMILES:

S1C=2NC(SC=2C2C(C1C(O)=O)C(Oc1c2cccc1)=O)=O

InChI:

InChI=1/C14H9NO5S2/c16-12(17)10-8-7(9-11(21-10)15-14(19)22-9)5-3-1-2-4-6(5)20-13(8)18/h1-4,7-8,10H,(H,15,19)(H,16,17)/t7-,8-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2519 kcal/mol

Physical Properties
Molecular Weight: 335.36 g/mol	logS: -4.56067	SlogP: 2.1309	Reactive groups: 0

Topological Properties
Globularity: 0.0531302	Sterimol/B1: 2.91451	Sterimol/B2: 3.13045	Sterimol/B3: 4.867
Sterimol/B4: 6.88977	Sterimol/L: 12.8575

Surface and Volume Properties
Accessible surface: 471.565	Positive charged surface: 209.235	Negative charged surface: 262.33	Volume: 257.125
Hydrophobic surface: 185.684	Hydrophilic surface: 285.881

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs00933208
CHEMDIV-ZINC04294086