MMsINC Database Search


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MMsINC code: MMs00613405

Type: Neutral
Formula: C₁₄H₁₄O₂S₂

SMILES:

s1c(ccc1C=O)C(CC)(C)c1sc(cc1)C=O

InChI:

InChI=1/C14H14O2S2/c1-3-14(2,12-6-4-10(8-15)17-12)13-7-5-11(9-16)18-13/h4-9H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0764 kcal/mol

Physical Properties
Molecular Weight: 278.396 g/mol	logS: -4.03797	SlogP: 4.1506	Reactive groups: 1

Topological Properties
Globularity: 0.211447	Sterimol/B1: 2.21085	Sterimol/B2: 3.15851	Sterimol/B3: 4.35584
Sterimol/B4: 7.63856	Sterimol/L: 13.6707

Surface and Volume Properties
Accessible surface: 469.437	Positive charged surface: 246.912	Negative charged surface: 222.525	Volume: 253.5
Hydrophobic surface: 308.757	Hydrophilic surface: 160.68

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.