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MMsINC code: MMs03216680

Type: Ionized
Formula: C₁₄H₁₄ClN₂O₇S-

SMILES:

ClCC(=O)CC(=O)NC1C2SCC(COC(=O)C)=C(N2C1=O)C(=O)[O-]

InChI:

InChI=1/C14H15ClN2O7S/c1-6(18)24-4-7-5-25-13-10(16-9(20)2-8(19)3-15)12(21)17(13)11(7)14(22)23/h10,13H,2-5H2,1H3,(H,16,20)(H,22,23)/p-1/t10-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4313 kcal/mol

Physical Properties
Molecular Weight: 389.792 g/mol	logS: -3.23131	SlogP: -1.8486	Reactive groups: 1

Topological Properties
Globularity: 0.060999	Sterimol/B1: 3.44636	Sterimol/B2: 3.57408	Sterimol/B3: 3.91039
Sterimol/B4: 5.54741	Sterimol/L: 18.827

Surface and Volume Properties
Accessible surface: 605.327	Positive charged surface: 248.386	Negative charged surface: 321.321	Volume: 310.125
Hydrophobic surface: 251.245	Hydrophilic surface: 354.082

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs03216675
PUBCHEM-ZINC05161260