MMsINC Database Search


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MMsINC code: MMs02558902

Type: Neutral
Formula: C₂₀H₁₂FN₃O₄S

SMILES:

S1\C(=C/c2oc(cc2)-c2ccc([N+](=O)[O-])cc2)\C(=O)N=C1Nc1ccc(F)
cc1

InChI:

InChI=1/C20H12FN3O4S/c21-13-3-5-14(6-4-13)22-20-23-19(25)18(29-20)11-16-9-10-17(28-16)12-1-7-15(8-2-12)24(26)27/h1-11H,(H,22,23,25)/b18-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.173 kcal/mol

Physical Properties
Molecular Weight: 409.397 g/mol	logS: -8.24125	SlogP: 5.0763	Reactive groups: 0

Topological Properties
Globularity: 0.00750605	Sterimol/B1: 2.70967	Sterimol/B2: 2.79598	Sterimol/B3: 5.27234
Sterimol/B4: 7.17671	Sterimol/L: 19.6454

Surface and Volume Properties
Accessible surface: 632.371	Positive charged surface: 274.728	Negative charged surface: 357.643	Volume: 341.625
Hydrophobic surface: 438.019	Hydrophilic surface: 194.352

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.