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MMsINC code: MMs02406070

Type: Ionized
Formula: C₁₃H₁₅N₄O₅S-

SMILES:

S(CC(=O)C)c1ncnc2n(cnc12)C1OC(CO)C(O)C1[O-]

InChI:

InChI=1/C13H15N4O5S/c1-6(19)3-23-12-8-11(14-4-15-12)17(5-16-8)13-10(21)9(20)7(2-18)22-13/h4-5,7,9-10,13,18,20H,2-3H2,1H3/q-1/t7-,9+,10+,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6952 kcal/mol

Physical Properties
Molecular Weight: 339.352 g/mol	logS: -2.67343	SlogP: -0.3474	Reactive groups: 1

Topological Properties
Globularity: 0.0553087	Sterimol/B1: 2.99541	Sterimol/B2: 3.22563	Sterimol/B3: 3.95038
Sterimol/B4: 5.27274	Sterimol/L: 17.7117

Surface and Volume Properties
Accessible surface: 554.797	Positive charged surface: 351.971	Negative charged surface: 202.826	Volume: 284.375
Hydrophobic surface: 286.388	Hydrophilic surface: 268.409

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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:

MMs02406069
NCID-ZINC04783646