MMsINC Database Search


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MMsINC code: MMs02660496

Type: Neutral
Formula: C₁₄H₁₀O₂S₂

SMILES:

s1c2SCc3c(cccc3)C(=O)c2cc1C(=O)C

InChI:

InChI=1/C14H10O2S2/c1-8(15)12-6-11-13(16)10-5-3-2-4-9(10)7-17-14(11)18-12/h2-6H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.156 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -5.03169	SlogP: 4.0538	Reactive groups: 0

Topological Properties
Globularity: 0.0717075	Sterimol/B1: 2.41515	Sterimol/B2: 4.06981	Sterimol/B3: 4.31936
Sterimol/B4: 4.50623	Sterimol/L: 13.8447

Surface and Volume Properties
Accessible surface: 455.546	Positive charged surface: 203.539	Negative charged surface: 252.007	Volume: 240.375
Hydrophobic surface: 336.651	Hydrophilic surface: 118.895

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.