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MMsINC code: MMs01518442

Type: Ionized
Formula: C₁₈H₂₂FN₃O₃S

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)C[NH+](Cc1ccc(F)cc1)C

InChI:

InChI=1/C18H22FN3O3S/c1-22(12-15-2-6-16(19)7-3-15)13-18(23)21-11-10-14-4-8-17(9-5-14)26(20,24)25/h2-9H,10-13H2,1H3,(H3,20,21,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7309 kcal/mol

Physical Properties
Molecular Weight: 379.456 g/mol	logS: -3.77986	SlogP: 0.43727	Reactive groups: 0

Topological Properties
Globularity: 0.0426164	Sterimol/B1: 2.41127	Sterimol/B2: 2.86402	Sterimol/B3: 5.16927
Sterimol/B4: 5.67683	Sterimol/L: 21.6537

Surface and Volume Properties
Accessible surface: 664.521	Positive charged surface: 376.427	Negative charged surface: 288.094	Volume: 347.5
Hydrophobic surface: 485.404	Hydrophilic surface: 179.117

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs01518440
ENAMINE-ZINC03588393