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MMsINC code: MMs03087452

Type: Ionized
Formula: C₁₆H₁₄FN₂O₅S-

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C(=O)[O-])c1ccc(F)cc1)C

InChI:

InChI=1/C16H15FN2O5S/c1-25(23,24)19(12-8-6-11(17)7-9-12)10-15(20)18-14-5-3-2-4-13(14)16(21)22/h2-9H,10H2,1H3,(H,18,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9074 kcal/mol

Physical Properties
Molecular Weight: 365.361 g/mol	logS: -3.8197	SlogP: 0.5939	Reactive groups: 0

Topological Properties
Globularity: 0.226154	Sterimol/B1: 2.99305	Sterimol/B2: 4.01644	Sterimol/B3: 5.14472
Sterimol/B4: 7.48316	Sterimol/L: 14.3201

Surface and Volume Properties
Accessible surface: 546.044	Positive charged surface: 245.01	Negative charged surface: 301.034	Volume: 305.625
Hydrophobic surface: 379.525	Hydrophilic surface: 166.519

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

MMs03087451
PUBCHEM-ZINC04019257