MMsINC Database Search


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MMsINC code: MMs02170932

Type: Ionized
Formula: C₁₉H₂₅FN₃O₂S+

SMILES:

S(=O)(=O)(NCc1ccc(N2CC[NH+](CC2)C)cc1)c1cc(F)ccc1C

InChI:

InChI=1/C19H24FN3O2S/c1-15-3-6-17(20)13-19(15)26(24,25)21-14-16-4-7-18(8-5-16)23-11-9-22(2)10-12-23/h3-8,13,21H,9-12,14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6301 kcal/mol

Physical Properties
Molecular Weight: 378.492 g/mol	logS: -3.39596	SlogP: 1.21372	Reactive groups: 0

Topological Properties
Globularity: 0.0730557	Sterimol/B1: 2.29406	Sterimol/B2: 3.13344	Sterimol/B3: 5.97818
Sterimol/B4: 6.48013	Sterimol/L: 18.1044

Surface and Volume Properties
Accessible surface: 639.336	Positive charged surface: 422.035	Negative charged surface: 217.301	Volume: 361.25
Hydrophobic surface: 502.369	Hydrophilic surface: 136.967

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:

MMs02170931
MAYBRIDGE-ZINC04362632