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MMsINC code: MMs02046633

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0814 kcal/mol

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

Topological Properties
Globularity: 0.286256	Sterimol/B1: 2.43984	Sterimol/B2: 3.30708	Sterimol/B3: 6.32865
Sterimol/B4: 9.0124	Sterimol/L: 11.4751

Surface and Volume Properties
Accessible surface: 530.262	Positive charged surface: 230.532	Negative charged surface: 299.73	Volume: 291
Hydrophobic surface: 340.671	Hydrophilic surface: 189.591

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

MMs02046634
IFLAB-ZINC04356904