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MMsINC code: MMs02593734

Type: Neutral
Formula: C₁₆H₁₂N₂O₄S₂

SMILES:

S1\C(=C\c2n(ccc2)C)\C(=O)N(c2cc(C(O)=O)c(O)cc2)C1=S

InChI:

InChI=1/C16H12N2O4S2/c1-17-6-2-3-9(17)8-13-14(20)18(16(23)24-13)10-4-5-12(19)11(7-10)15(21)22/h2-8,19H,1H3,(H,21,22)/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9878 kcal/mol

Physical Properties
Molecular Weight: 360.414 g/mol	logS: -4.15941	SlogP: 3.1939	Reactive groups: 0

Topological Properties
Globularity: 0.176635	Sterimol/B1: 2.40307	Sterimol/B2: 4.92197	Sterimol/B3: 5.82231
Sterimol/B4: 6.11236	Sterimol/L: 13.5429

Surface and Volume Properties
Accessible surface: 559.253	Positive charged surface: 286.835	Negative charged surface: 272.418	Volume: 307.25
Hydrophobic surface: 284.232	Hydrophilic surface: 275.021

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02593735
OTAVA-ZINC05373365