MMsINC Database Search


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MMsINC code: MMs03166200

Type: Neutral
Formula: C₂₁H₂₈FN₃O₃S

SMILES:

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

InChI:

InChI=1/C21H28FN3O3S/c1-4-23-21(27)24(10-11-28-3)15-20(26)25(14-19-16(2)9-12-29-19)13-17-5-7-18(22)8-6-17/h5-9,12H,4,10-11,13-15H2,1-3H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6158 kcal/mol

Physical Properties
Molecular Weight: 421.537 g/mol	logS: -3.83269	SlogP: 3.93512	Reactive groups: 0

Topological Properties
Globularity: 0.252352	Sterimol/B1: 2.7362	Sterimol/B2: 3.56047	Sterimol/B3: 7.02852
Sterimol/B4: 9.00791	Sterimol/L: 13.8844

Surface and Volume Properties
Accessible surface: 685.13	Positive charged surface: 460.741	Negative charged surface: 224.389	Volume: 404.5
Hydrophobic surface: 605.602	Hydrophilic surface: 79.528

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.