MMsINC Database Search


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MMsINC code: MMs02279225

Type: Neutral
Formula: C₁₃H₁₃N₅O₅S

SMILES:

s1cc(nc1)C(=O)Nc1ccc(nc1NC(OC)=O)NC(OC)=O

InChI:

InChI=1/C13H13N5O5S/c1-22-12(20)17-9-4-3-7(10(16-9)18-13(21)23-2)15-11(19)8-5-24-6-14-8/h3-6H,1-2H3,(H,15,19)(H2,16,17,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0124 kcal/mol

Physical Properties
Molecular Weight: 351.343 g/mol	logS: -2.29962	SlogP: 2.147	Reactive groups: 0

Topological Properties
Globularity: 0.0170269	Sterimol/B1: 2.50834	Sterimol/B2: 2.8656	Sterimol/B3: 4.38128
Sterimol/B4: 7.7685	Sterimol/L: 17.9274

Surface and Volume Properties
Accessible surface: 578.353	Positive charged surface: 407.093	Negative charged surface: 171.26	Volume: 291.625
Hydrophobic surface: 371.416	Hydrophilic surface: 206.937

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

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: no related molecules available.