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MMsINC code: MMs03782140

Type: Neutral
Formula: C₉H₁₁ClN₂O₅S

SMILES:

ClC1=CN(C2SC(CO)C(O)C2O)C(=O)NC1=O

InChI:

InChI=1/C9H11ClN2O5S/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2468 kcal/mol

Physical Properties
Molecular Weight: 294.715 g/mol	logS: -1.55172	SlogP: -1.1171	Reactive groups: 0

Topological Properties
Globularity: 0.14338	Sterimol/B1: 3.44741	Sterimol/B2: 4.15838	Sterimol/B3: 4.4638
Sterimol/B4: 5.35802	Sterimol/L: 12.4508

Surface and Volume Properties
Accessible surface: 434.455	Positive charged surface: 224.772	Negative charged surface: 209.683	Volume: 222
Hydrophobic surface: 156.931	Hydrophilic surface: 277.524

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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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Ions/Tautomers related molecules: no related molecules available.