MMsINC Database Search


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MMsINC code: MMs00004386

Type: Neutral
Formula: C₁₀H₈O₂S₂

SMILES:

s1cccc1C(O)C(=O)c1sccc1

InChI:

InChI=1/C10H8O2S2/c11-9(7-3-1-5-13-7)10(12)8-4-2-6-14-8/h1-6,9,11H/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0297 kcal/mol

Physical Properties
Molecular Weight: 224.304 g/mol	logS: -2.86849	SlogP: 2.8214	Reactive groups: 0

Topological Properties
Globularity: 0.137301	Sterimol/B1: 2.52397	Sterimol/B2: 3.20668	Sterimol/B3: 3.43021
Sterimol/B4: 6.05849	Sterimol/L: 11.4268

Surface and Volume Properties
Accessible surface: 390.054	Positive charged surface: 158.175	Negative charged surface: 231.879	Volume: 192.5
Hydrophobic surface: 314.921	Hydrophilic surface: 75.133

Pharmacophoric Properties
Hydrogen bond donors: 1	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.