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MMsINC code: MMs02858703

Type: Ionized
Formula: C₁₄H₁₉Cl₂N₂O₄S-

SMILES:

ClCCN(CCCl)c1ccc(cc1)CS(=O)(=O)CC(N)C(=O)[O-]

InChI:

InChI=1/C14H20Cl2N2O4S/c15-5-7-18(8-6-16)12-3-1-11(2-4-12)9-23(21,22)10-13(17)14(19)20/h1-4,13H,5-10,17H2,(H,19,20)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6255 kcal/mol

Physical Properties
Molecular Weight: 382.288 g/mol	logS: -2.87523	SlogP: 0.229	Reactive groups: 1

Topological Properties
Globularity: 0.0507537	Sterimol/B1: 3.2514	Sterimol/B2: 3.45599	Sterimol/B3: 3.77891
Sterimol/B4: 7.39068	Sterimol/L: 17.7458

Surface and Volume Properties
Accessible surface: 610.211	Positive charged surface: 295.193	Negative charged surface: 315.018	Volume: 324.625
Hydrophobic surface: 277.974	Hydrophilic surface: 332.237

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs02858702
PUBCHEM-ZINC02029709