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MMsINC code: MMs03076175

Type: Neutral
Formula: C₉H₁₁ClN₂O₄S

SMILES:

ClC1=CN(C2SC(CO)C(O)C2)C(=O)NC1=O

InChI:

InChI=1/C9H11ClN2O4S/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.792 kcal/mol

Physical Properties
Molecular Weight: 278.716 g/mol	logS: -1.95603	SlogP: -0.0879	Reactive groups: 0

Topological Properties
Globularity: 0.142842	Sterimol/B1: 2.86709	Sterimol/B2: 3.11496	Sterimol/B3: 4.50717
Sterimol/B4: 4.90772	Sterimol/L: 13.1901

Surface and Volume Properties
Accessible surface: 434.488	Positive charged surface: 244.651	Negative charged surface: 189.837	Volume: 215.625
Hydrophobic surface: 220.125	Hydrophilic surface: 214.363

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.