MMsINC Database Search


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MMsINC code: MMs02267626

Type: Neutral
Formula: C₁₁H₆OS₅

SMILES:

S1C=2SC(SC=2SC(=O)C1c1ccccc1)=S

InChI:

InChI=1/C11H6OS5/c12-8-7(6-4-2-1-3-5-6)14-9-10(15-8)17-11(13)16-9/h1-5,7H/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1771 kcal/mol

Physical Properties
Molecular Weight: 314.498 g/mol	logS: -6.66921	SlogP: 4.7213	Reactive groups: 0

Topological Properties
Globularity: 0.180219	Sterimol/B1: 3.0278	Sterimol/B2: 3.3581	Sterimol/B3: 4.30672
Sterimol/B4: 6.8952	Sterimol/L: 12.5011

Surface and Volume Properties
Accessible surface: 452.048	Positive charged surface: 112.919	Negative charged surface: 339.129	Volume: 242.625
Hydrophobic surface: 170.695	Hydrophilic surface: 281.353

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.