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MMsINC code: MMs00698086

Type: Neutral
Formula: C₁₈H₁₄N₂O₄S₃

SMILES:

S1\C(=C\c2sccc2)\C(=O)N(CCC(=O)Nc2cc(ccc2)C(O)=O)C1=S

InChI:

InChI=1/C18H14N2O4S3/c21-15(19-12-4-1-3-11(9-12)17(23)24)6-7-20-16(22)14(27-18(20)25)10-13-5-2-8-26-13/h1-5,8-10H,6-7H2,(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)=77.5043 kcal/mol

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

Topological Properties
Globularity: 0.0330686	Sterimol/B1: 2.16727	Sterimol/B2: 3.39609	Sterimol/B3: 5.83239
Sterimol/B4: 6.12237	Sterimol/L: 20.3106

Surface and Volume Properties
Accessible surface: 647.655	Positive charged surface: 299.042	Negative charged surface: 348.613	Volume: 352.625
Hydrophobic surface: 382.195	Hydrophilic surface: 265.46

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

MMs00698087
CHEMBRIDGE-ZINC01798891