MMsINC Database Search


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MMsINC code: MMs01386287

Type: Neutral
Formula: C₂₁H₂₅FN₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)N(Cc1cc(OC)ccc1)C)c1ccc(F)cc1

InChI:

InChI=1/C21H25FN2O4S/c1-23(15-16-4-3-5-19(14-16)28-2)21(25)17-10-12-24(13-11-17)29(26,27)20-8-6-18(22)7-9-20/h3-9,14,17H,10-13,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.167 kcal/mol

Physical Properties
Molecular Weight: 420.505 g/mol	logS: -3.78714	SlogP: 3.16	Reactive groups: 0

Topological Properties
Globularity: 0.0897254	Sterimol/B1: 2.24498	Sterimol/B2: 3.90429	Sterimol/B3: 5.06267
Sterimol/B4: 6.39861	Sterimol/L: 19.6108

Surface and Volume Properties
Accessible surface: 663.561	Positive charged surface: 425.925	Negative charged surface: 237.636	Volume: 384.125
Hydrophobic surface: 574.835	Hydrophilic surface: 88.726

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.