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MMsINC code: MMs00557280

Type: Neutral
Formula: C₁₈H₁₃FN₄O₂S

SMILES:

S(Cc1ccccc1F)c1nc2n(c3c(c2nn1)cccc3)CC(O)=O

InChI:

InChI=1/C18H13FN4O2S/c19-13-7-3-1-5-11(13)10-26-18-20-17-16(21-22-18)12-6-2-4-8-14(12)23(17)9-15(24)25/h1-8H,9-10H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4213 kcal/mol

Physical Properties
Molecular Weight: 368.392 g/mol	logS: -6.72631	SlogP: 4.0283	Reactive groups: 0

Topological Properties
Globularity: 0.0424004	Sterimol/B1: 2.45536	Sterimol/B2: 4.86148	Sterimol/B3: 5.43748
Sterimol/B4: 5.6232	Sterimol/L: 18.4425

Surface and Volume Properties
Accessible surface: 602.948	Positive charged surface: 303.325	Negative charged surface: 293.952	Volume: 317.625
Hydrophobic surface: 414.788	Hydrophilic surface: 188.16

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00557281
CHEMBLOCK-ZINC04571144