MMsINC Database Search


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MMsINC code: MMs00312772

Type: Neutral
Formula: C₂₁H₂₃FN₄OS

SMILES:

S(CC(=O)Nc1ccc(N(C)C)cc1)c1ncc(n1CC)-c1ccc(F)cc1

InChI:

InChI=1/C21H23FN4OS/c1-4-26-19(15-5-7-16(22)8-6-15)13-23-21(26)28-14-20(27)24-17-9-11-18(12-10-17)25(2)3/h5-13H,4,14H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.269 kcal/mol

Physical Properties
Molecular Weight: 398.506 g/mol	logS: -6.44746	SlogP: 4.7723	Reactive groups: 0

Topological Properties
Globularity: 0.00978774	Sterimol/B1: 2.39305	Sterimol/B2: 2.5029	Sterimol/B3: 3.47971
Sterimol/B4: 6.88613	Sterimol/L: 23.0705

Surface and Volume Properties
Accessible surface: 682.769	Positive charged surface: 457.103	Negative charged surface: 225.666	Volume: 380.5
Hydrophobic surface: 573.419	Hydrophilic surface: 109.35

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.