MMsINC Database Search


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MMsINC code: MMs02451925

Type: Neutral
Formula: C₉H₁₁FN₂O₅S

SMILES:

S1C(CO)C(O)C(O)C1N1C=C(F)C(=O)NC1=O

InChI:

InChI=1/C9H11FN2O5S/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5+,6-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9195 kcal/mol

Physical Properties
Molecular Weight: 278.26 g/mol	logS: -1.11013	SlogP: -1.3864	Reactive groups: 0

Topological Properties
Globularity: 0.127974	Sterimol/B1: 3.00331	Sterimol/B2: 3.05046	Sterimol/B3: 4.28874
Sterimol/B4: 4.59806	Sterimol/L: 13.4733

Surface and Volume Properties
Accessible surface: 425.375	Positive charged surface: 247.205	Negative charged surface: 178.17	Volume: 208.25
Hydrophobic surface: 172.059	Hydrophilic surface: 253.316

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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: no related molecules available.