MMsINC Database Search


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MMsINC code: MMs00081957

Type: Neutral
Formula: C₁₇H₂₀FN₃S

SMILES:

S=C(Nc1ccc(N(CC)CC)cc1)Nc1ccc(F)cc1

InChI:

InChI=1/C17H20FN3S/c1-3-21(4-2)16-11-9-15(10-12-16)20-17(22)19-14-7-5-13(18)6-8-14/h5-12H,3-4H2,1-2H3,(H2,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.778 kcal/mol

Physical Properties
Molecular Weight: 317.432 g/mol	logS: -5.3455	SlogP: 4.4808	Reactive groups: 0

Topological Properties
Globularity: 0.075478	Sterimol/B1: 2.41563	Sterimol/B2: 2.53361	Sterimol/B3: 5.37731
Sterimol/B4: 6.55694	Sterimol/L: 16.7486

Surface and Volume Properties
Accessible surface: 566.229	Positive charged surface: 341.418	Negative charged surface: 224.812	Volume: 308.75
Hydrophobic surface: 424.414	Hydrophilic surface: 141.815

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.