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MMsINC code: MMs00517229

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)=76.5753 kcal/mol

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

Topological Properties
Globularity: 0.0643794	Sterimol/B1: 3.12412	Sterimol/B2: 3.24378	Sterimol/B3: 3.9487
Sterimol/B4: 10.1272	Sterimol/L: 16.6078

Surface and Volume Properties
Accessible surface: 609.481	Positive charged surface: 290.036	Negative charged surface: 319.445	Volume: 321.125
Hydrophobic surface: 322.897	Hydrophilic surface: 286.584

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

MMs00517230
CHEMBLOCK-ZINC01173621