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MMsINC code: MMs02783103

Type: Neutral
Formula: C₁₈H₁₃NO₄S₂

SMILES:

S1\C(=C/c2ccccc2OCc2ccc(cc2)C(O)=O)\C(=O)NC1=S

InChI:

InChI=1/C18H13NO4S2/c20-16-15(25-18(24)19-16)9-13-3-1-2-4-14(13)23-10-11-5-7-12(8-6-11)17(21)22/h1-9H,10H2,(H,21,22)(H,19,20,24)/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5878 kcal/mol

Physical Properties
Molecular Weight: 371.437 g/mol	logS: -6.13162	SlogP: 3.719	Reactive groups: 0

Topological Properties
Globularity: 0.0542076	Sterimol/B1: 3.30059	Sterimol/B2: 3.63484	Sterimol/B3: 3.65917
Sterimol/B4: 8.41194	Sterimol/L: 18.0998

Surface and Volume Properties
Accessible surface: 616.213	Positive charged surface: 287.09	Negative charged surface: 329.123	Volume: 320.625
Hydrophobic surface: 323.648	Hydrophilic surface: 292.565

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

MMs02783104
PUBCHEM-ZINC01173622