MMsINC Database Search


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MMsINC code: MMs02169231

Type: Neutral
Formula: C₁₃H₁₂O₂S₂

SMILES:

s1cccc1C(=O)C(CC(=O)c1sccc1)C

InChI:

InChI=1/C13H12O2S2/c1-9(13(15)12-5-3-7-17-12)8-10(14)11-4-2-6-16-11/h2-7,9H,8H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7931 kcal/mol

Physical Properties
Molecular Weight: 264.369 g/mol	logS: -3.36799	SlogP: 3.9014	Reactive groups: 0

Topological Properties
Globularity: 0.050754	Sterimol/B1: 2.18635	Sterimol/B2: 2.42542	Sterimol/B3: 4.47033
Sterimol/B4: 5.14661	Sterimol/L: 15.6147

Surface and Volume Properties
Accessible surface: 469.155	Positive charged surface: 202.856	Negative charged surface: 266.299	Volume: 240.125
Hydrophobic surface: 397.514	Hydrophilic surface: 71.641

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.