MMsINC Database Search


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MMsINC code: MMs03134905

Type: Neutral
Formula: C₁₀H₁₈N₄O₇S

SMILES:

S(OC1C(NC(=O)C)C(OC(CN=[N+]=[N-])C1O)OC)(=O)(=O)C

InChI:

InChI=1/C10H18N4O7S/c1-5(15)13-7-9(21-22(3,17)18)8(16)6(4-12-14-11)20-10(7)19-2/h6-10,16H,4H2,1-3H3,(H,13,15)/t6-,7+,8+,9+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3824 kcal/mol

Physical Properties
Molecular Weight: 338.341 g/mol	logS: -0.41463	SlogP: -1.1216	Reactive groups: 1

Topological Properties
Globularity: 0.435293	Sterimol/B1: 2.12497	Sterimol/B2: 2.77982	Sterimol/B3: 6.41966
Sterimol/B4: 9.33311	Sterimol/L: 13.8072

Surface and Volume Properties
Accessible surface: 532.348	Positive charged surface: 312.421	Negative charged surface: 219.927	Volume: 273.875
Hydrophobic surface: 306.329	Hydrophilic surface: 226.019

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 9	Acid groups: 0	Basic groups: 0
Chiral centers: 5

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.