MMsINC Database Search


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MMsINC code: MMs00904230

Type: Neutral
Formula: C₂₂H₂₅FN₂O₃S

SMILES:

S(=O)(=O)(NCc1ccc(cc1)C(=O)NCCC=1CCCCC=1)c1ccc(F)cc1

InChI:

InChI=1/C22H25FN2O3S/c23-20-10-12-21(13-11-20)29(27,28)25-16-18-6-8-19(9-7-18)22(26)24-15-14-17-4-2-1-3-5-17/h4,6-13,25H,1-3,5,14-16H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4515 kcal/mol

Physical Properties
Molecular Weight: 416.517 g/mol	logS: -5.39922	SlogP: 4.1909	Reactive groups: 0

Topological Properties
Globularity: 0.0329445	Sterimol/B1: 2.90694	Sterimol/B2: 3.54085	Sterimol/B3: 4.9146
Sterimol/B4: 5.64321	Sterimol/L: 23.1608

Surface and Volume Properties
Accessible surface: 714.653	Positive charged surface: 417.167	Negative charged surface: 297.486	Volume: 388.75
Hydrophobic surface: 575.901	Hydrophilic surface: 138.752

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.