MMsINC Database Search


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MMsINC code: MMs01319744

Type: Neutral
Formula: C₁₈H₁₄O₃S₂

SMILES:

s1cccc1C(=O)COC(=O)CSc1cc2c(cc1)cccc2

InChI:

InChI=1/C18H14O3S2/c19-16(17-6-3-9-22-17)11-21-18(20)12-23-15-8-7-13-4-1-2-5-14(13)10-15/h1-10H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9644 kcal/mol

Physical Properties
Molecular Weight: 342.439 g/mol	logS: -6.59825	SlogP: 4.4195	Reactive groups: 1

Topological Properties
Globularity: 0.00272668	Sterimol/B1: 2.37411	Sterimol/B2: 2.37603	Sterimol/B3: 3.30379
Sterimol/B4: 4.64872	Sterimol/L: 20.878

Surface and Volume Properties
Accessible surface: 602.325	Positive charged surface: 273.847	Negative charged surface: 317.407	Volume: 312.625
Hydrophobic surface: 488.994	Hydrophilic surface: 113.331

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.