MMsINC Database Search


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MMsINC code: MMs03562602

Type: Neutral
Formula: C₁₄H₁₀O₂S₂

SMILES:

s1c(ccc1C(OC)=O)-c1sc2c(c1)cccc2

InChI:

InChI=1/C14H10O2S2/c1-16-14(15)12-7-6-11(18-12)13-8-9-4-2-3-5-10(9)17-13/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7829 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -5.43769	SlogP: 4.4164	Reactive groups: 0

Topological Properties
Globularity: 0.00305284	Sterimol/B1: 2.37499	Sterimol/B2: 2.37511	Sterimol/B3: 2.74481
Sterimol/B4: 5.74066	Sterimol/L: 16.4439

Surface and Volume Properties
Accessible surface: 480.316	Positive charged surface: 247.89	Negative charged surface: 226.89	Volume: 245.375
Hydrophobic surface: 436.78	Hydrophilic surface: 43.536

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.