MMsINC Database Search


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MMsINC code: MMs03814811

Type: Neutral
Formula: C₁₆H₁₂O₂S₃

SMILES:

s1cc(cc1)C(C(=O)c1ccsc1)CC(=O)c1ccsc1

InChI:

InChI=1/C16H12O2S3/c17-15(12-2-5-20-9-12)7-14(11-1-4-19-8-11)16(18)13-3-6-21-10-13/h1-6,8-10,14H,7H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2001 kcal/mol

Physical Properties
Molecular Weight: 332.468 g/mol	logS: -4.33614	SlogP: 5.1106	Reactive groups: 0

Topological Properties
Globularity: 0.110203	Sterimol/B1: 3.59889	Sterimol/B2: 3.76658	Sterimol/B3: 4.63013
Sterimol/B4: 6.57145	Sterimol/L: 15.7771

Surface and Volume Properties
Accessible surface: 533.321	Positive charged surface: 180.165	Negative charged surface: 353.156	Volume: 293.375
Hydrophobic surface: 490.309	Hydrophilic surface: 43.012

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.