MMsINC Database Search


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MMsINC code: MMs00896892

Type: Neutral
Formula: C₂₀H₁₆FN₃OS

SMILES:

S(Cc1ccc(F)cc1)c1nc(NCc2occc2)c2c(n1)cccc2

InChI:

InChI=1/C20H16FN3OS/c21-15-9-7-14(8-10-15)13-26-20-23-18-6-2-1-5-17(18)19(24-20)22-12-16-4-3-11-25-16/h1-11H,12-13H2,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4115 kcal/mol

Physical Properties
Molecular Weight: 365.432 g/mol	logS: -7.44763	SlogP: 5.7991	Reactive groups: 0

Topological Properties
Globularity: 0.0445255	Sterimol/B1: 3.07263	Sterimol/B2: 3.60065	Sterimol/B3: 3.63628
Sterimol/B4: 8.6217	Sterimol/L: 18.7828

Surface and Volume Properties
Accessible surface: 643.977	Positive charged surface: 325.761	Negative charged surface: 312.681	Volume: 338
Hydrophobic surface: 547.074	Hydrophilic surface: 96.903

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.