MMsINC Database Search


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MMsINC code: MMs02916595

Type: Neutral
Formula: C₂₂H₂₀FNO₄S

SMILES:

s1cc(-c2ccc(F)cc2)c(C(OC)=O)c1NC(=O)c1cc(OCCC)ccc1

InChI:

InChI=1/C22H20FNO4S/c1-3-11-28-17-6-4-5-15(12-17)20(25)24-21-19(22(26)27-2)18(13-29-21)14-7-9-16(23)10-8-14/h4-10,12-13H,3,11H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.639 kcal/mol

Physical Properties
Molecular Weight: 413.469 g/mol	logS: -7.00233	SlogP: 5.3819	Reactive groups: 0

Topological Properties
Globularity: 0.0137423	Sterimol/B1: 2.84543	Sterimol/B2: 3.28738	Sterimol/B3: 4.70782
Sterimol/B4: 5.61743	Sterimol/L: 22.5115

Surface and Volume Properties
Accessible surface: 688.676	Positive charged surface: 387.338	Negative charged surface: 301.338	Volume: 376.5
Hydrophobic surface: 598.027	Hydrophilic surface: 90.649

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.