MMsINC Database Search


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MMsINC code: MMs02368592

Type: Neutral
Formula: C₁₃H₁₂O₂S₂

SMILES:

s1c(ccc1C(=O)C)Cc1sc(cc1)C(=O)C

InChI:

InChI=1/C13H12O2S2/c1-8(14)12-5-3-10(16-12)7-11-4-6-13(17-11)9(2)15/h3-6H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8354 kcal/mol

Physical Properties
Molecular Weight: 264.369 g/mol	logS: -3.73153	SlogP: 3.80557	Reactive groups: 0

Topological Properties
Globularity: 0.124237	Sterimol/B1: 2.53706	Sterimol/B2: 3.16587	Sterimol/B3: 5.14739
Sterimol/B4: 5.27856	Sterimol/L: 14.9029

Surface and Volume Properties
Accessible surface: 477.017	Positive charged surface: 234.884	Negative charged surface: 242.133	Volume: 240.875
Hydrophobic surface: 385.127	Hydrophilic surface: 91.89

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.