MMsINC Database Search


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MMsINC code: MMs02356968

Type: Neutral
Formula: C₁₀H₄O₂S₂

SMILES:

s1c2c(cc1)C(=O)c1c(scc1)C2=O

InChI:

InChI=1/C10H4O2S2/c11-7-5-1-3-13-9(5)8(12)10-6(7)2-4-14-10/h1-4H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3416 kcal/mol

Physical Properties
Molecular Weight: 220.272 g/mol	logS: -3.49834	SlogP: 2.585	Reactive groups: 0

Topological Properties
Globularity: 1.27413e-07	Sterimol/B1: 2.18467	Sterimol/B2: 2.18614	Sterimol/B3: 3.18348
Sterimol/B4: 5.58579	Sterimol/L: 12.2079

Surface and Volume Properties
Accessible surface: 368.162	Positive charged surface: 105.518	Negative charged surface: 262.644	Volume: 175.625
Hydrophobic surface: 284.744	Hydrophilic surface: 83.418

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.