MMsINC Database Search


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MMsINC code: MMs00678962

Type: Neutral
Formula: C₂₀H₁₃FN₄O₂S

SMILES:

S=C(Nc1cc(ccc1)-c1oc2cccnc2n1)NC(=O)c1ccc(F)cc1

InChI:

InChI=1/C20H13FN4O2S/c21-14-8-6-12(7-9-14)18(26)25-20(28)23-15-4-1-3-13(11-15)19-24-17-16(27-19)5-2-10-22-17/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)=141.837 kcal/mol

Physical Properties
Molecular Weight: 392.414 g/mol	logS: -8.88049	SlogP: 4.1557	Reactive groups: 0

Topological Properties
Globularity: 0.016587	Sterimol/B1: 2.48834	Sterimol/B2: 3.28631	Sterimol/B3: 3.38558
Sterimol/B4: 9.73008	Sterimol/L: 19.7595

Surface and Volume Properties
Accessible surface: 635.756	Positive charged surface: 337.164	Negative charged surface: 298.591	Volume: 340.5
Hydrophobic surface: 469.37	Hydrophilic surface: 166.386

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.