MMsINC Database Search


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MMsINC code: MMs01175397

Type: Neutral
Formula: C₂₂H₃₀FN₃O₂S

SMILES:

s1ccc(C)c1CN(Cc1ccc(F)cc1)C(=O)CN(CC(C)C)C(=O)NCC

InChI:

InChI=1/C22H30FN3O2S/c1-5-24-22(28)26(12-16(2)3)15-21(27)25(14-20-17(4)10-11-29-20)13-18-6-8-19(23)9-7-18/h6-11,16H,5,12-15H2,1-4H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1932 kcal/mol

Physical Properties
Molecular Weight: 419.565 g/mol	logS: -4.4208	SlogP: 4.94472	Reactive groups: 0

Topological Properties
Globularity: 0.139183	Sterimol/B1: 2.11221	Sterimol/B2: 6.22227	Sterimol/B3: 6.57425
Sterimol/B4: 7.96279	Sterimol/L: 15.2409

Surface and Volume Properties
Accessible surface: 695.665	Positive charged surface: 425.325	Negative charged surface: 270.34	Volume: 409.875
Hydrophobic surface: 587.325	Hydrophilic surface: 108.34

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.