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MMsINC code: MMs03216712

Type: Tautomer
Formula: C₁₄H₁₅ClN₂O₇S

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)/t10-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8175 kcal/mol

Physical Properties
Molecular Weight: 390.8 g/mol	logS: -2.97086	SlogP: -0.5139	Reactive groups: 1

Topological Properties
Globularity: 0.0242614	Sterimol/B1: 2.3179	Sterimol/B2: 3.0355	Sterimol/B3: 3.23711
Sterimol/B4: 6.79235	Sterimol/L: 20.6019

Surface and Volume Properties
Accessible surface: 616.298	Positive charged surface: 320.896	Negative charged surface: 268.735	Volume: 311.875
Hydrophobic surface: 257.013	Hydrophilic surface: 359.285

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	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:

MMs03216709
PUBCHEM-ZINC05161275