MMsINC Database Search


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MMsINC code: MMs02356055

Type: Neutral
Formula: C₅H₇Cl₂NO₂S

SMILES:

Cl\C(\SCC(N)C(O)=O)=C\Cl

InChI:

InChI=1/C5H7Cl2NO2S/c6-1-4(7)11-2-3(8)5(9)10/h1,3H,2,8H2,(H,9,10)/b4-1+/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1765 kcal/mol

Physical Properties
Molecular Weight: 216.088 g/mol	logS: -2.19426	SlogP: 1.6258	Reactive groups: 0

Topological Properties
Globularity: 0.0748263	Sterimol/B1: 2.96868	Sterimol/B2: 3.01362	Sterimol/B3: 3.51785
Sterimol/B4: 4.05077	Sterimol/L: 12.351

Surface and Volume Properties
Accessible surface: 376.646	Positive charged surface: 147.64	Negative charged surface: 229.006	Volume: 165.5
Hydrophobic surface: 195.801	Hydrophilic surface: 180.845

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.