MMsINC Database Search


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MMsINC code: MMs03204541

Type: Neutral
Formula: C₆H₈N₂O₂S

SMILES:

SC(Cc1[nH]cnc1)C(O)=O

InChI:

InChI=1/C6H8N2O2S/c9-6(10)5(11)1-4-2-7-3-8-4/h2-3,5,11H,1H2,(H,7,8)(H,9,10)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.8983 kcal/mol

Physical Properties
Molecular Weight: 172.208 g/mol	logS: -1.16135	SlogP: 0.33517	Reactive groups: 1

Topological Properties
Globularity: 0.0980518	Sterimol/B1: 2.6323	Sterimol/B2: 2.86056	Sterimol/B3: 3.48292
Sterimol/B4: 4.42519	Sterimol/L: 11.2486

Surface and Volume Properties
Accessible surface: 341.709	Positive charged surface: 225.939	Negative charged surface: 115.769	Volume: 147.875
Hydrophobic surface: 158.049	Hydrophilic surface: 183.66

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.