MMsINC Database Search


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MMsINC code: MMs01122668

Type: Neutral
Formula: C₁₇H₂₁FN₄OS

SMILES:

s1nc(nc1N1CC(N(CC1)C(=O)CC)C)Cc1ccc(F)cc1

InChI:

InChI=1/C17H21FN4OS/c1-3-16(23)22-9-8-21(11-12(22)2)17-19-15(20-24-17)10-13-4-6-14(18)7-5-13/h4-7,12H,3,8-11H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.844 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -3.93199	SlogP: 2.71507	Reactive groups: 0

Topological Properties
Globularity: 0.0649154	Sterimol/B1: 2.57059	Sterimol/B2: 3.18016	Sterimol/B3: 4.37775
Sterimol/B4: 7.26161	Sterimol/L: 16.0881

Surface and Volume Properties
Accessible surface: 594.458	Positive charged surface: 416.644	Negative charged surface: 177.814	Volume: 321.375
Hydrophobic surface: 489.912	Hydrophilic surface: 104.546

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.