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MMsINC code: MMs02390696

Type: Neutral
Formula: C₁₀H₁₁FN₄O₄S

SMILES:

S=C1N=C(F)Nc2n(cnc12)C1OC(CO)C(O)C1O

InChI:

InChI=1/C10H11FN4O4S/c11-10-13-7-4(8(20)14-10)12-2-15(7)9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-18H,1H2,(H,13,14,20)/t3-,5+,6+,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5359 kcal/mol

Physical Properties
Molecular Weight: 302.286 g/mol	logS: -2.35138	SlogP: -0.9834	Reactive groups: 0

Topological Properties
Globularity: 0.115118	Sterimol/B1: 2.83191	Sterimol/B2: 3.49634	Sterimol/B3: 3.74053
Sterimol/B4: 5.46058	Sterimol/L: 13.9892

Surface and Volume Properties
Accessible surface: 472.297	Positive charged surface: 278.889	Negative charged surface: 193.408	Volume: 235.375
Hydrophobic surface: 152.14	Hydrophilic surface: 320.157

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02390697
NCID-ZINC04537771