MMsINC Database Search


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MMsINC code: MMs01671973

Type: Ionized
Formula: C₁₇H₂₃FN₃OS+

SMILES:

s1cc(nc1-c1ccc(F)cc1)C[NH+](CC(=O)NC(C)C)CC

InChI:

InChI=1/C17H22FN3OS/c1-4-21(10-16(22)19-12(2)3)9-15-11-23-17(20-15)13-5-7-14(18)8-6-13/h5-8,11-12H,4,9-10H2,1-3H3,(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0675 kcal/mol

Physical Properties
Molecular Weight: 336.455 g/mol	logS: -4.38933	SlogP: 2.145	Reactive groups: 0

Topological Properties
Globularity: 0.182892	Sterimol/B1: 2.18572	Sterimol/B2: 2.98097	Sterimol/B3: 7.40878
Sterimol/B4: 7.50863	Sterimol/L: 15.7691

Surface and Volume Properties
Accessible surface: 610.792	Positive charged surface: 382.893	Negative charged surface: 227.899	Volume: 329.625
Hydrophobic surface: 504.963	Hydrophilic surface: 105.829

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01671972
ENAMINE-ZINC06552114