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MMsINC code: MMs01827715

Type: Neutral
Formula: C₁₈H₁₃NO₄S₂

SMILES:

S1\C(=C\c2ccc(OCc3cc(ccc3)C(O)=O)cc2)\C(=O)NC1=S

InChI:

InChI=1/C18H13NO4S2/c20-16-15(25-18(24)19-16)9-11-4-6-14(7-5-11)23-10-12-2-1-3-13(8-12)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)=74.0121 kcal/mol

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

Topological Properties
Globularity: 0.0401058	Sterimol/B1: 2.36451	Sterimol/B2: 2.68285	Sterimol/B3: 4.54445
Sterimol/B4: 5.7616	Sterimol/L: 20.0945

Surface and Volume Properties
Accessible surface: 612.927	Positive charged surface: 289.935	Negative charged surface: 322.992	Volume: 320.75
Hydrophobic surface: 318.706	Hydrophilic surface: 294.221

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

MMs01827716
IBS-ZINC02302272