MMsINC Database Search


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MMsINC code: MMs01215578

Type: Neutral
Formula: C₂₁H₂₁FN₄O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1nc(nc(c1)C)-c1cc(F)ccc1)c1ccccc1

InChI:

InChI=1/C21H21FN4O2S/c1-16-14-20(24-21(23-16)17-6-5-7-18(22)15-17)25-10-12-26(13-11-25)29(27,28)19-8-3-2-4-9-19/h2-9,14-15H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.323 kcal/mol

Physical Properties
Molecular Weight: 412.489 g/mol	logS: -5.67718	SlogP: 3.10202	Reactive groups: 0

Topological Properties
Globularity: 0.0326427	Sterimol/B1: 2.18981	Sterimol/B2: 2.69869	Sterimol/B3: 4.77197
Sterimol/B4: 9.93215	Sterimol/L: 19.2804

Surface and Volume Properties
Accessible surface: 661.336	Positive charged surface: 378.016	Negative charged surface: 278.009	Volume: 372.5
Hydrophobic surface: 576.131	Hydrophilic surface: 85.205

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.