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MMsINC code: MMs03916788

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)=113.076 kcal/mol

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

Topological Properties
Globularity: 0.274215	Sterimol/B1: 2.34208	Sterimol/B2: 2.47329	Sterimol/B3: 4.74443
Sterimol/B4: 5.60927	Sterimol/L: 9.53206

Surface and Volume Properties
Accessible surface: 377.284	Positive charged surface: 190.822	Negative charged surface: 145.888	Volume: 185
Hydrophobic surface: 127.979	Hydrophilic surface: 249.305

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

MMs03916789
SIAL-ZINC04523429