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MMsINC code: MMs01352376

Type: Ionized
Formula: C₁₆H₁₇FN₃O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)CNCCc2ccc(F)cc2)cc1

InChI:

InChI=1/C16H18FN3O3S/c17-13-3-1-12(2-4-13)9-10-19-11-16(21)20-14-5-7-15(8-6-14)24(18,22)23/h1-8,19H,9-11H2,(H3,18,20,21,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4016 kcal/mol

Physical Properties
Molecular Weight: 350.394 g/mol	logS: -3.72926	SlogP: 1.56807	Reactive groups: 0

Topological Properties
Globularity: 0.0342821	Sterimol/B1: 2.35103	Sterimol/B2: 4.11104	Sterimol/B3: 4.55991
Sterimol/B4: 4.83552	Sterimol/L: 19.9773

Surface and Volume Properties
Accessible surface: 610.683	Positive charged surface: 310.095	Negative charged surface: 300.588	Volume: 308.875
Hydrophobic surface: 447.788	Hydrophilic surface: 162.895

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 3	Basic groups: 0
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:

MMs01352374
ENAMINE-ZINC03289397