MMsINC Database Search


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MMsINC code: MMs00064631

Type: Neutral
Formula: C₁₂H₁₄FNO₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1F)C(O)=O

InChI:

InChI=1/C12H14FNO4S/c13-10-5-4-9(12(15)16)8-11(10)19(17,18)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.1274 kcal/mol

Physical Properties
Molecular Weight: 287.311 g/mol	logS: -2.31697	SlogP: 1.6985	Reactive groups: 0

Topological Properties
Globularity: 0.0814624	Sterimol/B1: 2.77193	Sterimol/B2: 3.38486	Sterimol/B3: 4.73128
Sterimol/B4: 5.12395	Sterimol/L: 14.3253

Surface and Volume Properties
Accessible surface: 458.923	Positive charged surface: 272.995	Negative charged surface: 185.928	Volume: 237.25
Hydrophobic surface: 311.352	Hydrophilic surface: 147.571

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00064632
ASINEX-ZINC00049229