MMsINC Database Search


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MMsINC code: MMs02278916

Type: Neutral
Formula: C₁₁H₆O₂S₂

SMILES:

s1c2c(c(c1)C)C(=O)c1c(scc1)C2=O

InChI:

InChI=1/C11H6O2S2/c1-5-4-15-11-7(5)8(12)6-2-3-14-10(6)9(11)13/h2-4H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2667 kcal/mol

Physical Properties
Molecular Weight: 234.299 g/mol	logS: -3.65881	SlogP: 2.89342	Reactive groups: 0

Topological Properties
Globularity: 0.0105628	Sterimol/B1: 2.19239	Sterimol/B2: 2.33599	Sterimol/B3: 2.51238
Sterimol/B4: 6.3042	Sterimol/L: 11.9833

Surface and Volume Properties
Accessible surface: 385.981	Positive charged surface: 131.952	Negative charged surface: 254.029	Volume: 194.375
Hydrophobic surface: 313.922	Hydrophilic surface: 72.059

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.