MMsINC Database Search


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MMsINC code: MMs02224684

Type: Neutral
Formula: C₁₄H₁₂O₂S₃

SMILES:

S(=O)(=O)(C(Sc1ccccc1)=S)c1ccc(cc1)C

InChI:

InChI=1/C14H12O2S3/c1-11-7-9-13(10-8-11)19(15,16)14(17)18-12-5-3-2-4-6-12/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0444 kcal/mol

Physical Properties
Molecular Weight: 308.446 g/mol	logS: -6.51178	SlogP: 3.84592	Reactive groups: 0

Topological Properties
Globularity: 0.0837737	Sterimol/B1: 2.93883	Sterimol/B2: 3.51146	Sterimol/B3: 4.16975
Sterimol/B4: 6.57959	Sterimol/L: 15.2594

Surface and Volume Properties
Accessible surface: 512.619	Positive charged surface: 229.453	Negative charged surface: 283.166	Volume: 269.75
Hydrophobic surface: 382.662	Hydrophilic surface: 129.957

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.