MMsINC Database Search


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MMsINC code: MMs00903362

Type: Neutral
Formula: C₂₁H₂₇FN₂O₄S

SMILES:

S(=O)(=O)(N(CCCC)CC)c1cc(C(=O)Nc2ccc(OCC)cc2)c(F)cc1

InChI:

InChI=1/C21H27FN2O4S/c1-4-7-14-24(5-2)29(26,27)18-12-13-20(22)19(15-18)21(25)23-16-8-10-17(11-9-16)28-6-3/h8-13,15H,4-7,14H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6693 kcal/mol

Physical Properties
Molecular Weight: 422.521 g/mol	logS: -5.31241	SlogP: 4.2874	Reactive groups: 0

Topological Properties
Globularity: 0.0675951	Sterimol/B1: 2.42194	Sterimol/B2: 2.45656	Sterimol/B3: 5.84858
Sterimol/B4: 8.9061	Sterimol/L: 20.0378

Surface and Volume Properties
Accessible surface: 696.022	Positive charged surface: 426.396	Negative charged surface: 269.626	Volume: 396.875
Hydrophobic surface: 539.913	Hydrophilic surface: 156.109

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.