MMsINC Database Search


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MMsINC code: MMs00015296

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.291 kcal/mol

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

Topological Properties
Globularity: 0.301303	Sterimol/B1: 2.35823	Sterimol/B2: 3.25211	Sterimol/B3: 4.785
Sterimol/B4: 4.78593	Sterimol/L: 9.38893

Surface and Volume Properties
Accessible surface: 372.623	Positive charged surface: 179.904	Negative charged surface: 152.076	Volume: 186.875
Hydrophobic surface: 124.696	Hydrophilic surface: 247.927

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

MMs00015297
ACROSORGANICS-ZINC03860188