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MMsINC code: MMs02423022

Type: Neutral
Formula: C₁₁H₁₃FN₄O₄S

SMILES:

S(C)c1nc(F)nc2n(cnc12)C1OC(CO)C(O)C1O

InChI:

InChI=1/C11H13FN4O4S/c1-21-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)20-10/h3-4,6-7,10,17-19H,2H2,1H3/t4-,6+,7+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0037 kcal/mol

Physical Properties
Molecular Weight: 316.313 g/mol	logS: -3.15992	SlogP: -0.6057	Reactive groups: 1

Topological Properties
Globularity: 0.0505918	Sterimol/B1: 2.91376	Sterimol/B2: 3.24794	Sterimol/B3: 3.7974
Sterimol/B4: 5.55328	Sterimol/L: 14.8086

Surface and Volume Properties
Accessible surface: 494.411	Positive charged surface: 304.903	Negative charged surface: 189.508	Volume: 252.375
Hydrophobic surface: 240.562	Hydrophilic surface: 253.849

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02423023
NCID-ZINC04974963