MMsINC Database Search


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MMsINC code: MMs00643685

Type: Neutral
Formula: C₂₀H₁₃FN₄O₂S

SMILES:

S=C(Nc1cc2nc(oc2cc1)-c1ccncc1)NC(=O)c1ccccc1F

InChI:

InChI=1/C20H13FN4O2S/c21-15-4-2-1-3-14(15)18(26)25-20(28)23-13-5-6-17-16(11-13)24-19(27-17)12-7-9-22-10-8-12/h1-11H,(H2,23,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.113 kcal/mol

Physical Properties
Molecular Weight: 392.414 g/mol	logS: -7.17087	SlogP: 4.1557	Reactive groups: 0

Topological Properties
Globularity: 0.0118513	Sterimol/B1: 2.097	Sterimol/B2: 4.2238	Sterimol/B3: 4.92566
Sterimol/B4: 5.39295	Sterimol/L: 21.2075

Surface and Volume Properties
Accessible surface: 628.632	Positive charged surface: 359.141	Negative charged surface: 269.492	Volume: 341.25
Hydrophobic surface: 471.457	Hydrophilic surface: 157.175

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.