MMsINC Database Search


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MMsINC code: MMs00903365

Type: Neutral
Formula: C₂₂H₂₇FN₂O₄S

SMILES:

S(=O)(=O)(NC1CCCCCC1)c1cc(C(=O)Nc2ccc(OCC)cc2)c(F)cc1

InChI:

InChI=1/C22H27FN2O4S/c1-2-29-18-11-9-16(10-12-18)24-22(26)20-15-19(13-14-21(20)23)30(27,28)25-17-7-5-3-4-6-8-17/h9-15,17,25H,2-8H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1838 kcal/mol

Physical Properties
Molecular Weight: 434.532 g/mol	logS: -5.85178	SlogP: 4.4778	Reactive groups: 0

Topological Properties
Globularity: 0.0688604	Sterimol/B1: 3.47393	Sterimol/B2: 3.94823	Sterimol/B3: 5.17673
Sterimol/B4: 6.11532	Sterimol/L: 20.8832

Surface and Volume Properties
Accessible surface: 696.457	Positive charged surface: 432.555	Negative charged surface: 263.902	Volume: 398.5
Hydrophobic surface: 556.233	Hydrophilic surface: 140.224

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.