MMsINC Database Search


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MMsINC code: MMs01689315

Type: Neutral
Formula: C₂₁H₂₁FN₄O₂S

SMILES:

S(CC(=O)NCC(=O)Nc1ccc(F)cc1)c1ncc(n1C)-c1ccc(cc1)C

InChI:

InChI=1/C21H21FN4O2S/c1-14-3-5-15(6-4-14)18-11-24-21(26(18)2)29-13-20(28)23-12-19(27)25-17-9-7-16(22)8-10-17/h3-11H,12-13H2,1-2H3,(H,23,28)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9029 kcal/mol

Physical Properties
Molecular Weight: 412.489 g/mol	logS: -6.83933	SlogP: 3.74082	Reactive groups: 0

Topological Properties
Globularity: 0.00633562	Sterimol/B1: 2.60964	Sterimol/B2: 2.78575	Sterimol/B3: 3.68087
Sterimol/B4: 5.18496	Sterimol/L: 24.3584

Surface and Volume Properties
Accessible surface: 716.629	Positive charged surface: 438.425	Negative charged surface: 278.203	Volume: 381.25
Hydrophobic surface: 565.53	Hydrophilic surface: 151.099

Pharmacophoric Properties
Hydrogen bond donors: 2	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.