MMsINC Database Search


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MMsINC code: MMs01486676

Type: Neutral
Formula: C₁₇H₁₆FNO₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(Oc1cc(F)ccc1)=O

InChI:

InChI=1/C17H16FNO5S/c18-14-4-2-5-15(12-14)24-17(20)13-3-1-6-16(11-13)25(21,22)19-7-9-23-10-8-19/h1-6,11-12H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4025 kcal/mol

Physical Properties
Molecular Weight: 365.381 g/mol	logS: -3.99896	SlogP: 2.0658	Reactive groups: 0

Topological Properties
Globularity: 0.0659587	Sterimol/B1: 2.43723	Sterimol/B2: 3.3737	Sterimol/B3: 4.73649
Sterimol/B4: 8.10672	Sterimol/L: 17.1196

Surface and Volume Properties
Accessible surface: 584.189	Positive charged surface: 338.771	Negative charged surface: 245.418	Volume: 311.25
Hydrophobic surface: 486.894	Hydrophilic surface: 97.295

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.