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MMsINC code: MMs01726375

Type: Neutral
Formula: C₁₃H₁₃N₃O₆S

SMILES:

S1C2N(C(=O)C2NC(=O)CC#N)C(C(O)=O)=C(C1)COC(=O)C

InChI:

InChI=1/C13H13N3O6S/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14)11(19)16(12)10(7)13(20)21/h9,12H,2,4-5H2,1H3,(H,15,18)(H,20,21)/t9-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5607 kcal/mol

Physical Properties
Molecular Weight: 339.328 g/mol	logS: -2.2516	SlogP: -0.798216	Reactive groups: 0

Topological Properties
Globularity: 0.0288915	Sterimol/B1: 2.51237	Sterimol/B2: 3.02077	Sterimol/B3: 3.12415
Sterimol/B4: 6.6152	Sterimol/L: 18.8031

Surface and Volume Properties
Accessible surface: 561.019	Positive charged surface: 306.533	Negative charged surface: 227.821	Volume: 282
Hydrophobic surface: 217.963	Hydrophilic surface: 343.056

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs01726376
FDA-ZINC03830497