MMsINC Database Search


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

MMsINC code: MMs03326786

Type: Neutral
Formula: C₁₂H₁₉Cl₂NO₃S

SMILES:

ClCC(SCCCl)C(=O)NC1CCC(CC1)C(O)=O

InChI:

InChI=1/C12H19Cl2NO3S/c13-5-6-19-10(7-14)11(16)15-9-3-1-8(2-4-9)12(17)18/h8-10H,1-7H2,(H,15,16)(H,17,18)/t8-,9+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3826 kcal/mol

Physical Properties
Molecular Weight: 328.26 g/mol	logS: -2.99379	SlogP: 2.3254	Reactive groups: 1

Topological Properties
Globularity: 0.101591	Sterimol/B1: 2.48233	Sterimol/B2: 3.29268	Sterimol/B3: 4.99683
Sterimol/B4: 6.91036	Sterimol/L: 15.5906

Surface and Volume Properties
Accessible surface: 547.405	Positive charged surface: 297.951	Negative charged surface: 249.454	Volume: 282.875
Hydrophobic surface: 273.751	Hydrophilic surface: 273.654

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

MMs03326787
PUBCHEM-ZINC05621446