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MMsINC code: MMs01771309

Type: Neutral
Formula: C₈H₁₂N₂O₃S

SMILES:

S1C2N(C(C(O)=O)C1(C)C)C(=O)C2N

InChI:

InChI=1/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.479 kcal/mol

Physical Properties
Molecular Weight: 216.261 g/mol	logS: -1.16903	SlogP: -0.5394	Reactive groups: 0

Topological Properties
Globularity: 0.221635	Sterimol/B1: 2.18044	Sterimol/B2: 3.87641	Sterimol/B3: 4.67134
Sterimol/B4: 4.9237	Sterimol/L: 10.3591

Surface and Volume Properties
Accessible surface: 367.036	Positive charged surface: 194.936	Negative charged surface: 142.58	Volume: 184.125
Hydrophobic surface: 113.878	Hydrophilic surface: 253.158

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

MMs01771310
IBS-ZINC01529560