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MMsINC code: MMs01212160

Type: Ionized
Formula: C₁₇H₂₃FN₃O₂S+

SMILES:

S1CC(=O)N(C(C(=O)N2CC[NH+](CC2)C)C)C1c1ccc(F)cc1

InChI:

InChI=1/C17H22FN3O2S/c1-12(16(23)20-9-7-19(2)8-10-20)21-15(22)11-24-17(21)13-3-5-14(18)6-4-13/h3-6,12,17H,7-11H2,1-2H3/p+1/t12-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6163 kcal/mol

Physical Properties
Molecular Weight: 352.454 g/mol	logS: -3.15758	SlogP: 0.2406	Reactive groups: 0

Topological Properties
Globularity: 0.218812	Sterimol/B1: 2.08479	Sterimol/B2: 3.07971	Sterimol/B3: 4.87958
Sterimol/B4: 8.0404	Sterimol/L: 13.8703

Surface and Volume Properties
Accessible surface: 526.519	Positive charged surface: 369.283	Negative charged surface: 157.236	Volume: 331.375
Hydrophobic surface: 380.038	Hydrophilic surface: 146.481

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs01212159
COMGENEX-ZINC06832859