MMsINC Database Search


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MMsINC code: MMs01260332

Type: Neutral
Formula: C₂₁H₂₁FN₄OS

SMILES:

S(CC(=O)N1CCCCC1)c1nnc(n1-c1ccccc1)-c1ccc(F)cc1

InChI:

InChI=1/C21H21FN4OS/c22-17-11-9-16(10-12-17)20-23-24-21(26(20)18-7-3-1-4-8-18)28-15-19(27)25-13-5-2-6-14-25/h1,3-4,7-12H,2,5-6,13-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.473 kcal/mol

Physical Properties
Molecular Weight: 396.49 g/mol	logS: -7.12576	SlogP: 4.178	Reactive groups: 0

Topological Properties
Globularity: 0.0322965	Sterimol/B1: 2.4343	Sterimol/B2: 3.35188	Sterimol/B3: 3.37626
Sterimol/B4: 9.28827	Sterimol/L: 18.692

Surface and Volume Properties
Accessible surface: 651.905	Positive charged surface: 390.416	Negative charged surface: 261.49	Volume: 367.375
Hydrophobic surface: 559.037	Hydrophilic surface: 92.868

Pharmacophoric Properties
Hydrogen bond donors: 0	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.