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MMsINC code: MMs01942226

Type: Neutral
Formula: C₁₉H₁₂N₂O₄S₂

SMILES:

S1\C(=C/c2c3c([nH]c2)cccc3)\C(=O)N(c2cc(O)c(cc2)C(O)=O)C1=S

InChI:

InChI=1/C19H12N2O4S2/c22-15-8-11(5-6-13(15)18(24)25)21-17(23)16(27-19(21)26)7-10-9-20-14-4-2-1-3-12(10)14/h1-9,20,22H,(H,24,25)/b16-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.719 kcal/mol

Physical Properties
Molecular Weight: 396.447 g/mol	logS: -5.95916	SlogP: 3.9775	Reactive groups: 0

Topological Properties
Globularity: 0.0367243	Sterimol/B1: 2.51295	Sterimol/B2: 3.34326	Sterimol/B3: 4.15941
Sterimol/B4: 7.64334	Sterimol/L: 19.6144

Surface and Volume Properties
Accessible surface: 612.791	Positive charged surface: 281.734	Negative charged surface: 325.683	Volume: 335.125
Hydrophobic surface: 306.496	Hydrophilic surface: 306.295

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01942227
IBS-ZINC05346895