MMsINC Database Search


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MMsINC code: MMs01208906

Type: Neutral
Formula: C₂₀H₂₇FN₄O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1nc(nc(C)c1Cc1ccccc1F)C)CCC

InChI:

InChI=1/C20H27FN4O2S/c1-4-13-28(26,27)25-11-9-24(10-12-25)20-18(15(2)22-16(3)23-20)14-17-7-5-6-8-19(17)21/h5-8H,4,9-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.369 kcal/mol

Physical Properties
Molecular Weight: 406.526 g/mol	logS: -3.49186	SlogP: 2.68511	Reactive groups: 0

Topological Properties
Globularity: 0.0996191	Sterimol/B1: 3.67096	Sterimol/B2: 3.98286	Sterimol/B3: 5.71221
Sterimol/B4: 6.11792	Sterimol/L: 17.5373

Surface and Volume Properties
Accessible surface: 648.634	Positive charged surface: 435.781	Negative charged surface: 212.853	Volume: 378
Hydrophobic surface: 536.691	Hydrophilic surface: 111.943

Pharmacophoric Properties
Hydrogen bond donors: 0	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.