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MMsINC code: MMs02423027

Type: Ionized
Formula: C₁₁H₁₂FN₄O₄S-

SMILES:

S(C)c1nc(F)nc2n(cnc12)C1OC(CO)C(O)C1[O-]

InChI:

InChI=1/C11H12FN4O4S/c1-21-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)20-10/h3-4,6-7,10,17-18H,2H2,1H3/q-1/t4-,6+,7-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1239 kcal/mol

Physical Properties
Molecular Weight: 315.305 g/mol	logS: -3.23144	SlogP: -0.1675	Reactive groups: 1

Topological Properties
Globularity: 0.0883672	Sterimol/B1: 3.12973	Sterimol/B2: 3.8287	Sterimol/B3: 4.7069
Sterimol/B4: 5.23145	Sterimol/L: 15.4903

Surface and Volume Properties
Accessible surface: 488.905	Positive charged surface: 274.047	Negative charged surface: 214.858	Volume: 250
Hydrophobic surface: 257.316	Hydrophilic surface: 231.589

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:

MMs02423026
NCID-ZINC04974965