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MMsINC code: MMs00696365

Type: Neutral
Formula: C₁₈H₁₄N₂O₄S₃

SMILES:

S1\C(=C\c2sccc2)\C(=O)N(CCC(=O)Nc2ccc(cc2)C(O)=O)C1=S

InChI:

InChI=1/C18H14N2O4S3/c21-15(19-12-5-3-11(4-6-12)17(23)24)7-8-20-16(22)14(27-18(20)25)10-13-2-1-9-26-13/h1-6,9-10H,7-8H2,(H,19,21)(H,23,24)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1998 kcal/mol

Physical Properties
Molecular Weight: 418.518 g/mol	logS: -5.89237	SlogP: 3.6763	Reactive groups: 0

Topological Properties
Globularity: 0.0413585	Sterimol/B1: 2.66515	Sterimol/B2: 2.81866	Sterimol/B3: 4.31251
Sterimol/B4: 9.73456	Sterimol/L: 18.9041

Surface and Volume Properties
Accessible surface: 649.35	Positive charged surface: 299.99	Negative charged surface: 349.36	Volume: 350.375
Hydrophobic surface: 378.463	Hydrophilic surface: 270.887

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

MMs00696366
CHEMBRIDGE-ZINC01773966