MMsINC Database Search


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MMsINC code: MMs03076213

Type: Neutral
Formula: C₁₆H₁₂FNO₆S

SMILES:

S(=O)(=O)(N(CC(O)=O)C)c1cc2c(Oc3c(cc(F)cc3)C2=O)cc1

InChI:

InChI=1/C16H12FNO6S/c1-18(8-15(19)20)25(22,23)10-3-5-14-12(7-10)16(21)11-6-9(17)2-4-13(11)24-14/h2-7H,8H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1488 kcal/mol

Physical Properties
Molecular Weight: 365.337 g/mol	logS: -4.21102	SlogP: 1.8675	Reactive groups: 0

Topological Properties
Globularity: 0.0553706	Sterimol/B1: 2.19827	Sterimol/B2: 2.77413	Sterimol/B3: 4.52836
Sterimol/B4: 6.61077	Sterimol/L: 17.0837

Surface and Volume Properties
Accessible surface: 551.292	Positive charged surface: 290.905	Negative charged surface: 260.387	Volume: 292.625
Hydrophobic surface: 366.256	Hydrophilic surface: 185.036

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03076214
PUBCHEM-ZINC03789067