MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03206601

Type: Neutral
Formula: C₅H₇Cl₂NO₂S

SMILES:

ClC(Cl)=CSCC(N)C(O)=O

InChI:

InChI=1/C5H7Cl2NO2S/c6-4(7)2-11-1-3(8)5(9)10/h2-3H,1,8H2,(H,9,10)/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8242 kcal/mol

Physical Properties
Molecular Weight: 216.088 g/mol	logS: -2.19426	SlogP: 1.5169	Reactive groups: 0

Topological Properties
Globularity: 0.0704623	Sterimol/B1: 2.73045	Sterimol/B2: 2.84906	Sterimol/B3: 3.01923
Sterimol/B4: 4.12419	Sterimol/L: 12.4082

Surface and Volume Properties
Accessible surface: 382.229	Positive charged surface: 151.671	Negative charged surface: 230.558	Volume: 165.875
Hydrophobic surface: 209.256	Hydrophilic surface: 172.973

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.