MMsINC Database Search


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MMsINC code: MMs01051925

Type: Neutral
Formula: C₂₀H₂₂FN₅O₂S

SMILES:

S1c2nc(cn2N=C1N1CC(CCC1)C(=O)N1CCOCC1)-c1ccc(F)cc1

InChI:

InChI=1/C20H22FN5O2S/c21-16-5-3-14(4-6-16)17-13-26-19(22-17)29-20(23-26)25-7-1-2-15(12-25)18(27)24-8-10-28-11-9-24/h3-6,13,15H,1-2,7-12H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.316 kcal/mol

Physical Properties
Molecular Weight: 415.493 g/mol	logS: -4.74569	SlogP: 2.4848	Reactive groups: 0

Topological Properties
Globularity: 0.0257077	Sterimol/B1: 3.16158	Sterimol/B2: 3.54891	Sterimol/B3: 3.79025
Sterimol/B4: 7.75955	Sterimol/L: 19.4298

Surface and Volume Properties
Accessible surface: 651.575	Positive charged surface: 424.765	Negative charged surface: 226.81	Volume: 373.5
Hydrophobic surface: 530.259	Hydrophilic surface: 121.316

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.