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MMsINC code: MMs03452188

Type: Neutral
Formula: C₁₈H₁₈O₄S₂

SMILES:

S(SC(CC(O)=O)c1ccccc1)C(CC(O)=O)c1ccccc1

InChI:

InChI=1/C18H18O4S2/c19-17(20)11-15(13-7-3-1-4-8-13)23-24-16(12-18(21)22)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,19,20)(H,21,22)/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6362 kcal/mol

Physical Properties
Molecular Weight: 362.47 g/mol	logS: -4.97754	SlogP: 4.9908	Reactive groups: 1

Topological Properties
Globularity: 0.112655	Sterimol/B1: 3.48472	Sterimol/B2: 4.15922	Sterimol/B3: 4.29285
Sterimol/B4: 7.28065	Sterimol/L: 15.9295

Surface and Volume Properties
Accessible surface: 607.263	Positive charged surface: 322.277	Negative charged surface: 284.986	Volume: 328.75
Hydrophobic surface: 388.878	Hydrophilic surface: 218.385

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03452189
PUBCHEM-ZINC05934411