MMsINC Database Search


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

MMsINC code: MMs03213057

Type: Neutral
Formula: C₁₇H₂₄Cl₂N₂O₃S

SMILES:

ClCCN(CCCl)c1ccc(cc1)CC(=O)NC(CCSC)C(O)=O

InChI:

InChI=1/C17H24Cl2N2O3S/c1-25-11-6-15(17(23)24)20-16(22)12-13-2-4-14(5-3-13)21(9-7-18)10-8-19/h2-5,15H,6-12H2,1H3,(H,20,22)(H,23,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9782 kcal/mol

Physical Properties
Molecular Weight: 407.362 g/mol	logS: -4.23994	SlogP: 2.83557	Reactive groups: 1

Topological Properties
Globularity: 0.0668247	Sterimol/B1: 2.83384	Sterimol/B2: 3.07995	Sterimol/B3: 4.85013
Sterimol/B4: 8.25195	Sterimol/L: 18.8075

Surface and Volume Properties
Accessible surface: 695.54	Positive charged surface: 376.437	Negative charged surface: 319.103	Volume: 369.875
Hydrophobic surface: 385.107	Hydrophilic surface: 310.433

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

MMs03213058
PUBCHEM-ZINC05141415