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MMsINC code: MMs02046631

Type: Neutral
Formula: C₁₆H₁₁NO₄S₂

SMILES:

S1\C(=C/c2occc2)\C(=O)N(C(C(O)=O)c2ccccc2)C1=S

InChI:

InChI=1/C16H11NO4S2/c18-14-12(9-11-7-4-8-21-11)23-16(22)17(14)13(15(19)20)10-5-2-1-3-6-10/h1-9,13H,(H,19,20)/b12-9+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3581 kcal/mol

Physical Properties
Molecular Weight: 345.399 g/mol	logS: -5.75326	SlogP: 3.4022	Reactive groups: 0

Topological Properties
Globularity: 0.277796	Sterimol/B1: 2.42193	Sterimol/B2: 3.22796	Sterimol/B3: 6.41715
Sterimol/B4: 8.90389	Sterimol/L: 11.7135

Surface and Volume Properties
Accessible surface: 533.829	Positive charged surface: 232.002	Negative charged surface: 301.827	Volume: 291.125
Hydrophobic surface: 343.936	Hydrophilic surface: 189.893

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02046632
IFLAB-ZINC04356902