MMsINC Database Search


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MMsINC code: MMs02145792

Type: Neutral
Formula: C₁₅H₁₄O₂S₂

SMILES:

S(C1c2c(S(=O)(=O)C1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C15H14O2S2/c1-11-6-8-12(9-7-11)18-14-10-19(16,17)15-5-3-2-4-13(14)15/h2-9,14H,10H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.078 kcal/mol

Physical Properties
Molecular Weight: 290.407 g/mol	logS: -4.93763	SlogP: 3.71122	Reactive groups: 0

Topological Properties
Globularity: 0.0790233	Sterimol/B1: 3.0128	Sterimol/B2: 4.17992	Sterimol/B3: 4.44887
Sterimol/B4: 4.98543	Sterimol/L: 15.5439

Surface and Volume Properties
Accessible surface: 489.399	Positive charged surface: 240.371	Negative charged surface: 249.028	Volume: 260.875
Hydrophobic surface: 394.211	Hydrophilic surface: 95.188

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.