MMsINC Database Search


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MMsINC code: MMs03087451

Type: Neutral
Formula: C₁₆H₁₅FN₂O₅S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1174 kcal/mol

Physical Properties
Molecular Weight: 366.369 g/mol	logS: -3.55925	SlogP: 1.9286	Reactive groups: 0

Topological Properties
Globularity: 0.209243	Sterimol/B1: 2.46573	Sterimol/B2: 3.65309	Sterimol/B3: 5.38025
Sterimol/B4: 8.36951	Sterimol/L: 13.5693

Surface and Volume Properties
Accessible surface: 567.328	Positive charged surface: 302.362	Negative charged surface: 264.967	Volume: 306.25
Hydrophobic surface: 403.003	Hydrophilic surface: 164.325

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03087452
PUBCHEM-ZINC04019257