MMsINC Database Search


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MMsINC code: MMs01134372

Type: Neutral
Formula: C₂₁H₂₆FN₃O₂S

SMILES:

s1c(ccc1C)CN(Cc1ccc(F)cc1)C(=O)CN(C(=O)NCC)C1CC1

InChI:

InChI=1/C21H26FN3O2S/c1-3-23-21(27)25(18-9-10-18)14-20(26)24(13-19-11-4-15(2)28-19)12-16-5-7-17(22)8-6-16/h4-8,11,18H,3,9-10,12-14H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1858 kcal/mol

Physical Properties
Molecular Weight: 403.522 g/mol	logS: -4.39535	SlogP: 4.45112	Reactive groups: 0

Topological Properties
Globularity: 0.119798	Sterimol/B1: 2.56594	Sterimol/B2: 5.02308	Sterimol/B3: 5.58821
Sterimol/B4: 9.3248	Sterimol/L: 16.1521

Surface and Volume Properties
Accessible surface: 674.236	Positive charged surface: 410.851	Negative charged surface: 263.385	Volume: 388.625
Hydrophobic surface: 556.365	Hydrophilic surface: 117.871

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.