MMsINC Database Search


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MMsINC code: MMs02100559

Type: Neutral
Formula: C₂₂H₂₃FN₄O₂S

SMILES:

S(=O)(=O)(Cc1nc(nc(N2CCN(CC2)c2ccccc2F)c1)C)c1ccccc1

InChI:

InChI=1/C22H23FN4O2S/c1-17-24-18(16-30(28,29)19-7-3-2-4-8-19)15-22(25-17)27-13-11-26(12-14-27)21-10-6-5-9-20(21)23/h2-10,15H,11-14,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=182.403 kcal/mol

Physical Properties
Molecular Weight: 426.516 g/mol	logS: -4.74578	SlogP: 3.49102	Reactive groups: 0

Topological Properties
Globularity: 0.0370075	Sterimol/B1: 2.05246	Sterimol/B2: 3.63064	Sterimol/B3: 3.88184
Sterimol/B4: 10.2511	Sterimol/L: 20.5118

Surface and Volume Properties
Accessible surface: 699.268	Positive charged surface: 428.845	Negative charged surface: 270.423	Volume: 389.75
Hydrophobic surface: 606.253	Hydrophilic surface: 93.015

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.