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MMsINC code: MMs02442979

Type: Ionized
Formula: C₁₂H₁₄N₅O₅S-

SMILES:

S(C)c1ncnc2n(cnc12)C1OC(COC(=O)N)C(O)C1[O-]

InChI:

InChI=1/C12H14N5O5S/c1-23-10-6-9(14-3-15-10)17(4-16-6)11-8(19)7(18)5(22-11)2-21-12(13)20/h3-5,7-8,11,18H,2H2,1H3,(H2,13,20)/q-1/t5-,7+,8+,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7708 kcal/mol

Physical Properties
Molecular Weight: 340.34 g/mol	logS: -2.89264	SlogP: -0.2036	Reactive groups: 0

Topological Properties
Globularity: 0.0557939	Sterimol/B1: 3.17299	Sterimol/B2: 3.56941	Sterimol/B3: 3.99882
Sterimol/B4: 6.48243	Sterimol/L: 17.2939

Surface and Volume Properties
Accessible surface: 555.317	Positive charged surface: 356.073	Negative charged surface: 199.244	Volume: 278.625
Hydrophobic surface: 237.37	Hydrophilic surface: 317.947

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 1	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02442978
NCID-ZINC05120760