MMsINC Database Search


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MMsINC code: MMs00022776

Type: Neutral
Formula: C₈H₁₀N₂O₃S

SMILES:

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

InChI:

InChI=1/C8H10N2O3S/c1-3-2-14-7-4(9)6(11)10(7)5(3)8(12)13/h4,7H,2,9H2,1H3,(H,12,13)/t4-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7258 kcal/mol

Physical Properties
Molecular Weight: 214.245 g/mol	logS: -1.10293	SlogP: -0.4126	Reactive groups: 0

Topological Properties
Globularity: 0.0562515	Sterimol/B1: 2.86276	Sterimol/B2: 2.88129	Sterimol/B3: 3.72711
Sterimol/B4: 5.0867	Sterimol/L: 10.8044

Surface and Volume Properties
Accessible surface: 376.762	Positive charged surface: 209.567	Negative charged surface: 133.486	Volume: 178.875
Hydrophobic surface: 137.575	Hydrophilic surface: 239.187

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00022777
ALFAAESAR-ZINC02169124