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MMsINC code: MMs02610119

Type: Neutral
Formula: C₁₇H₁₆FN₃O₅S

SMILES:

S1CCC(NC(=O)c2c(Oc3nc(OC)cc(OC)n3)cccc2F)C1=O

InChI:

InChI=1/C17H16FN3O5S/c1-24-12-8-13(25-2)21-17(20-12)26-11-5-3-4-9(18)14(11)15(22)19-10-6-7-27-16(10)23/h3-5,8,10H,6-7H2,1-2H3,(H,19,22)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5843 kcal/mol

Physical Properties
Molecular Weight: 393.395 g/mol	logS: -5.56638	SlogP: 2.1871	Reactive groups: 0

Topological Properties
Globularity: 0.352293	Sterimol/B1: 2.55298	Sterimol/B2: 4.4744	Sterimol/B3: 7.38803
Sterimol/B4: 7.9117	Sterimol/L: 12.803

Surface and Volume Properties
Accessible surface: 581.464	Positive charged surface: 363.836	Negative charged surface: 217.628	Volume: 332.5
Hydrophobic surface: 428.774	Hydrophilic surface: 152.69

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.