MMsINC Database Search


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MMsINC code: MMs00368032

Type: Neutral
Formula: C₂₀H₁₉FN₄OS

SMILES:

S(CC(=O)N1CCc2c1cccc2)c1nnc(n1CC)-c1cc(F)ccc1

InChI:

InChI=1/C20H19FN4OS/c1-2-24-19(15-7-5-8-16(21)12-15)22-23-20(24)27-13-18(26)25-11-10-14-6-3-4-9-17(14)25/h3-9,12H,2,10-11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.574 kcal/mol

Physical Properties
Molecular Weight: 382.463 g/mol	logS: -6.88269	SlogP: 4.05187	Reactive groups: 0

Topological Properties
Globularity: 0.0150635	Sterimol/B1: 2.13412	Sterimol/B2: 2.42829	Sterimol/B3: 3.62619
Sterimol/B4: 8.00077	Sterimol/L: 18.4101

Surface and Volume Properties
Accessible surface: 629.285	Positive charged surface: 356.619	Negative charged surface: 272.667	Volume: 348.875
Hydrophobic surface: 513.169	Hydrophilic surface: 116.116

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.