MMsINC Database Search


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MMsINC code: MMs00557281

Type: Ionized
Formula: C₁₈H₁₂FN₄O₂S-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8724 kcal/mol

Physical Properties
Molecular Weight: 367.384 g/mol	logS: -6.98676	SlogP: 2.6936	Reactive groups: 0

Topological Properties
Globularity: 0.0249776	Sterimol/B1: 2.38082	Sterimol/B2: 4.10907	Sterimol/B3: 4.25372
Sterimol/B4: 6.10364	Sterimol/L: 18.2123

Surface and Volume Properties
Accessible surface: 591.381	Positive charged surface: 263.75	Negative charged surface: 321.582	Volume: 316
Hydrophobic surface: 412.298	Hydrophilic surface: 179.083

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00557280
CHEMBLOCK-ZINC04571144