MMsINC Database Search


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MMsINC code: MMs01141066

Type: Neutral
Formula: C₂₁H₂₈FN₃O₂S

SMILES:

s1c(ccc1C)CN(Cc1ccc(F)cc1)C(=O)CN(C(C)C)C(=O)NCC

InChI:

InChI=1/C21H28FN3O2S/c1-5-23-21(27)25(15(2)3)14-20(26)24(13-19-11-6-16(4)28-19)12-17-7-9-18(22)10-8-17/h6-11,15H,5,12-14H2,1-4H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3869 kcal/mol

Physical Properties
Molecular Weight: 405.538 g/mol	logS: -4.49739	SlogP: 4.69712	Reactive groups: 0

Topological Properties
Globularity: 0.14262	Sterimol/B1: 2.33248	Sterimol/B2: 4.96564	Sterimol/B3: 5.59948
Sterimol/B4: 7.30495	Sterimol/L: 15.6783

Surface and Volume Properties
Accessible surface: 646.361	Positive charged surface: 397.897	Negative charged surface: 248.464	Volume: 393.875
Hydrophobic surface: 541.688	Hydrophilic surface: 104.673

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.