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MMsINC code: MMs03213058

Type: Ionized
Formula: C₁₇H₂₃Cl₂N₂O₃S-

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)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5417 kcal/mol

Physical Properties
Molecular Weight: 406.354 g/mol	logS: -4.50039	SlogP: 1.50087	Reactive groups: 1

Topological Properties
Globularity: 0.0829847	Sterimol/B1: 2.84888	Sterimol/B2: 3.29794	Sterimol/B3: 5.61365
Sterimol/B4: 6.81688	Sterimol/L: 18.6513

Surface and Volume Properties
Accessible surface: 686.601	Positive charged surface: 347.045	Negative charged surface: 339.556	Volume: 372.375
Hydrophobic surface: 387.639	Hydrophilic surface: 298.962

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs03213057
PUBCHEM-ZINC05141415