MMsINC Database Search


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MMsINC code: MMs00981080

Type: Neutral
Formula: C₂₂H₂₀FN₃OS

SMILES:

s1c2n(nc(c2cc1C(=O)NCCc1ccc(cc1)C)-c1ccccc1F)C

InChI:

InChI=1/C22H20FN3OS/c1-14-7-9-15(10-8-14)11-12-24-21(27)19-13-17-20(25-26(2)22(17)28-19)16-5-3-4-6-18(16)23/h3-10,13H,11-12H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2172 kcal/mol

Physical Properties
Molecular Weight: 393.486 g/mol	logS: -7.27236	SlogP: 5.08099	Reactive groups: 0

Topological Properties
Globularity: 0.0203252	Sterimol/B1: 3.60968	Sterimol/B2: 3.63765	Sterimol/B3: 4.37983
Sterimol/B4: 7.28529	Sterimol/L: 21.5461

Surface and Volume Properties
Accessible surface: 685.782	Positive charged surface: 386.678	Negative charged surface: 294.388	Volume: 372.125
Hydrophobic surface: 621.253	Hydrophilic surface: 64.529

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.