MMsINC Database Search


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MMsINC code: MMs00934038

Type: Neutral
Formula: C₁₀H₁₂N₂O₄S

SMILES:

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

InChI:

InChI=1/C10H12N2O4S/c1-4(13)2-5-3-17-9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/t6-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7276 kcal/mol

Physical Properties
Molecular Weight: 256.282 g/mol	logS: -1.3162	SlogP: -0.4534	Reactive groups: 1

Topological Properties
Globularity: 0.0732697	Sterimol/B1: 2.75979	Sterimol/B2: 3.56729	Sterimol/B3: 4.12542
Sterimol/B4: 4.74138	Sterimol/L: 12.9845

Surface and Volume Properties
Accessible surface: 426.68	Positive charged surface: 239.563	Negative charged surface: 152.972	Volume: 212.875
Hydrophobic surface: 173.514	Hydrophilic surface: 253.166

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00934039
CHEMDIV-ZINC04317530