MMsINC Database Search


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MMsINC code: MMs01158683

Type: Neutral
Formula: C₂₁H₂₂FN₅OS

SMILES:

s1nc(nc1N1CCCN(CC1)C(=O)Nc1ccccc1)Cc1ccc(F)cc1

InChI:

InChI=1/C21H22FN5OS/c22-17-9-7-16(8-10-17)15-19-24-21(29-25-19)27-12-4-11-26(13-14-27)20(28)23-18-5-2-1-3-6-18/h1-3,5-10H,4,11-15H2,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.865 kcal/mol

Physical Properties
Molecular Weight: 411.505 g/mol	logS: -5.2625	SlogP: 4.01217	Reactive groups: 0

Topological Properties
Globularity: 0.0577161	Sterimol/B1: 3.30339	Sterimol/B2: 4.49176	Sterimol/B3: 4.5368
Sterimol/B4: 7.67658	Sterimol/L: 20.0422

Surface and Volume Properties
Accessible surface: 676.849	Positive charged surface: 446.613	Negative charged surface: 230.236	Volume: 377.125
Hydrophobic surface: 608.719	Hydrophilic surface: 68.13

Pharmacophoric Properties
Hydrogen bond donors: 1	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.