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MMsINC code: MMs01471182

Type: Ionized
Formula: C₁₅H₁₄FN₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)C(NC(=O)c1cc(F)ccc1)C

InChI:

InChI=1/C15H15FN2O3S/c1-10(11-5-7-14(8-6-11)22(17,20)21)18-15(19)12-3-2-4-13(16)9-12/h2-10H,1H3,(H3,17,18,19,20,21)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7396 kcal/mol

Physical Properties
Molecular Weight: 321.352 g/mol	logS: -4.1721	SlogP: 2.3838	Reactive groups: 0

Topological Properties
Globularity: 0.108124	Sterimol/B1: 2.16035	Sterimol/B2: 2.43902	Sterimol/B3: 4.98403
Sterimol/B4: 7.64847	Sterimol/L: 15.6737

Surface and Volume Properties
Accessible surface: 541.654	Positive charged surface: 241.565	Negative charged surface: 300.089	Volume: 278.25
Hydrophobic surface: 385.075	Hydrophilic surface: 156.579

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	Basic groups: 0
Chiral centers: 1

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:

MMs01471181
ENAMINE-ZINC03490876