MMsINC Database Search


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MMsINC code: MMs01340807

Type: Neutral
Formula: C₁₆H₁₄FNO₄S

SMILES:

S(=O)(=O)(N1Cc2c(CC1C(O)=O)cccc2)c1ccccc1F

InChI:

InChI=1/C16H14FNO4S/c17-13-7-3-4-8-15(13)23(21,22)18-10-12-6-2-1-5-11(12)9-14(18)16(19)20/h1-8,14H,9-10H2,(H,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3077 kcal/mol

Physical Properties
Molecular Weight: 335.355 g/mol	logS: -3.54103	SlogP: 2.29227	Reactive groups: 0

Topological Properties
Globularity: 0.27095	Sterimol/B1: 2.93005	Sterimol/B2: 4.33323	Sterimol/B3: 6.07458
Sterimol/B4: 6.52991	Sterimol/L: 12.6895

Surface and Volume Properties
Accessible surface: 491.506	Positive charged surface: 269.331	Negative charged surface: 222.176	Volume: 282.25
Hydrophobic surface: 373.132	Hydrophilic surface: 118.374

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01340808
ENAMINE-ZINC03268178