MMsINC Database Search


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MMsINC code: MMs00561477

Type: Neutral
Formula: C₁₈H₂₁FN₂O₅S

SMILES:

S(=O)(=O)(NCCOc1ccc(F)cc1)c1ccc(cc1)CNC(OCC)=O

InChI:

InChI=1/C18H21FN2O5S/c1-2-25-18(22)20-13-14-3-9-17(10-4-14)27(23,24)21-11-12-26-16-7-5-15(19)6-8-16/h3-10,21H,2,11-13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.2745 kcal/mol

Physical Properties
Molecular Weight: 396.439 g/mol	logS: -3.91272	SlogP: 2.6955	Reactive groups: 0

Topological Properties
Globularity: 0.0349047	Sterimol/B1: 3.42519	Sterimol/B2: 4.40343	Sterimol/B3: 4.74881
Sterimol/B4: 5.59087	Sterimol/L: 23.0243

Surface and Volume Properties
Accessible surface: 686.983	Positive charged surface: 411.069	Negative charged surface: 275.914	Volume: 349
Hydrophobic surface: 509.211	Hydrophilic surface: 177.772

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: no related molecules available.