MMsINC Database Search


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MMsINC code: MMs02658785

Type: Neutral
Formula: C₁₄H₁₄OS₂

SMILES:

s1cccc1C(Sc1c(cc(cc1C)C)C)=O

InChI:

InChI=1/C14H14OS2/c1-9-7-10(2)13(11(3)8-9)17-14(15)12-5-4-6-16-12/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1296 kcal/mol

Physical Properties
Molecular Weight: 262.397 g/mol	logS: -5.16302	SlogP: 4.60586	Reactive groups: 0

Topological Properties
Globularity: 0.0820561	Sterimol/B1: 2.86869	Sterimol/B2: 4.38189	Sterimol/B3: 4.75078
Sterimol/B4: 4.75364	Sterimol/L: 15.1048

Surface and Volume Properties
Accessible surface: 480.723	Positive charged surface: 237.574	Negative charged surface: 243.15	Volume: 250
Hydrophobic surface: 445.837	Hydrophilic surface: 34.886

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.