MMsINC Database Search


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MMsINC code: MMs02278913

Type: Neutral
Formula: C₁₁H₅ClO₂S₂

SMILES:

ClCc1sc2c(c1)C(=O)c1sccc1C2=O

InChI:

InChI=1/C11H5ClO2S2/c12-4-5-3-7-9(14)10-6(1-2-15-10)8(13)11(7)16-5/h1-3H,4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4706 kcal/mol

Physical Properties
Molecular Weight: 268.744 g/mol	logS: -4.3901	SlogP: 3.5902	Reactive groups: 1

Topological Properties
Globularity: 0.0161635	Sterimol/B1: 2.28207	Sterimol/B2: 3.60002	Sterimol/B3: 3.60219
Sterimol/B4: 5.09091	Sterimol/L: 13.8678

Surface and Volume Properties
Accessible surface: 425.29	Positive charged surface: 124.401	Negative charged surface: 300.889	Volume: 208.125
Hydrophobic surface: 262.306	Hydrophilic surface: 162.984

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.