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MMsINC code: MMs02594181

Type: Neutral
Formula: C₁₆H₁₂N₂O₄S₂

SMILES:

S1\C(=C\c2ccn(c2)C)\C(=O)N(c2cc(C(O)=O)c(O)cc2)C1=S

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8068 kcal/mol

Physical Properties
Molecular Weight: 360.414 g/mol	logS: -4.00649	SlogP: 3.1939	Reactive groups: 0

Topological Properties
Globularity: 0.119711	Sterimol/B1: 2.40677	Sterimol/B2: 3.86752	Sterimol/B3: 5.06109
Sterimol/B4: 7.84418	Sterimol/L: 15.1144

Surface and Volume Properties
Accessible surface: 571.556	Positive charged surface: 302.936	Negative charged surface: 268.621	Volume: 306
Hydrophobic surface: 271.908	Hydrophilic surface: 299.648

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

MMs02594182
OTAVA-ZINC05374033