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MMsINC code: MMs03473017

Type: Neutral
Formula: C₁₃H₁₅N₄O₄S+

SMILES:

S1C2N(C(=O)C2NC(=O)C2C=N[N+](=C2)C)C(C(O)=O)=C(C1)C

InChI:

InChI=1/C13H14N4O4S/c1-6-5-22-12-8(11(19)17(12)9(6)13(20)21)15-10(18)7-3-14-16(2)4-7/h3-4,7-8,12H,5H2,1-2H3,(H-,15,18,20,21)/p+1/t7-,8-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.306 kcal/mol

Physical Properties
Molecular Weight: 323.353 g/mol	logS: -1.72564	SlogP: -0.9264	Reactive groups: 0

Topological Properties
Globularity: 0.0908711	Sterimol/B1: 2.31289	Sterimol/B2: 4.32899	Sterimol/B3: 4.35489
Sterimol/B4: 5.15987	Sterimol/L: 15.8465

Surface and Volume Properties
Accessible surface: 533.658	Positive charged surface: 344.472	Negative charged surface: 154.035	Volume: 274.5
Hydrophobic surface: 281.757	Hydrophilic surface: 251.901

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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

MMs03473018
PUBCHEM-ZINC05977603