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MMsINC code: MMs03317863

Type: Ionized
Formula: C₁₁H₁₂F₂N₅O₃S-

SMILES:

S(CC1OC(n2c3ncnc(N)c3nc2)C([O-])C1O)C(F)F

InChI:

InChI=1/C11H12F2N5O3S/c12-11(13)22-1-4-6(19)7(20)10(21-4)18-3-17-5-8(14)15-2-16-9(5)18/h2-4,6-7,10-11,19H,1H2,(H2,14,15,16)/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)=47.3536 kcal/mol

Physical Properties
Molecular Weight: 332.311 g/mol	logS: -2.31249	SlogP: 0.9371	Reactive groups: 0

Topological Properties
Globularity: 0.061493	Sterimol/B1: 2.93686	Sterimol/B2: 3.24212	Sterimol/B3: 4.75386
Sterimol/B4: 5.88827	Sterimol/L: 14.8225

Surface and Volume Properties
Accessible surface: 499.204	Positive charged surface: 296.501	Negative charged surface: 202.703	Volume: 256.625
Hydrophobic surface: 160.914	Hydrophilic surface: 338.29

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

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Parent related molecule:

MMs03317862
PUBCHEM-ZINC05594696