MMsINC Database Search


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MMsINC code: MMs01467961

Type: Neutral
Formula: C₁₈H₁₈FNO₅S

SMILES:

S(=O)(=O)(NCCC(OCC(=O)c1ccc(F)cc1)=O)c1ccc(cc1)C

InChI:

InChI=1/C18H18FNO5S/c1-13-2-8-16(9-3-13)26(23,24)20-11-10-18(22)25-12-17(21)14-4-6-15(19)7-5-14/h2-9,20H,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5531 kcal/mol

Physical Properties
Molecular Weight: 379.408 g/mol	logS: -4.3811	SlogP: 2.22862	Reactive groups: 1

Topological Properties
Globularity: 0.0326764	Sterimol/B1: 2.30133	Sterimol/B2: 2.67347	Sterimol/B3: 4.80146
Sterimol/B4: 8.08785	Sterimol/L: 19.5588

Surface and Volume Properties
Accessible surface: 643.688	Positive charged surface: 335.78	Negative charged surface: 307.908	Volume: 330.375
Hydrophobic surface: 484.667	Hydrophilic surface: 159.021

Pharmacophoric Properties
Hydrogen bond donors: 1	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.