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MMsINC code: MMs03521244

Type: Neutral
Formula: C₇H₁₁Cl₂NO₂S

SMILES:

Cl\C(\SCCC(NC)C(O)=O)=C\Cl

InChI:

InChI=1/C7H11Cl2NO2S/c1-10-5(7(11)12)2-3-13-6(9)4-8/h4-5,10H,2-3H2,1H3,(H,11,12)/b6-4+/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9072 kcal/mol

Physical Properties
Molecular Weight: 244.142 g/mol	logS: -2.47161	SlogP: 2.2766	Reactive groups: 0

Topological Properties
Globularity: 0.0550283	Sterimol/B1: 2.33399	Sterimol/B2: 2.85679	Sterimol/B3: 2.86182
Sterimol/B4: 5.82409	Sterimol/L: 13.5488

Surface and Volume Properties
Accessible surface: 436.656	Positive charged surface: 209.232	Negative charged surface: 227.424	Volume: 202.375
Hydrophobic surface: 290.493	Hydrophilic surface: 146.163

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.