MMsINC Database Search


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MMsINC code: MMs02780935

Type: Neutral
Formula: C₂₂H₂₇FN₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1F)CC(=O)N1CCC(CC1)C)c1ccc(cc1)C

InChI:

InChI=1/C22H27FN2O3S/c1-17-7-9-20(10-8-17)29(27,28)25(15-19-5-3-4-6-21(19)23)16-22(26)24-13-11-18(2)12-14-24/h3-10,18H,11-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6524 kcal/mol

Physical Properties
Molecular Weight: 418.533 g/mol	logS: -5.17119	SlogP: 3.84992	Reactive groups: 0

Topological Properties
Globularity: 0.116252	Sterimol/B1: 2.59563	Sterimol/B2: 3.95559	Sterimol/B3: 5.02673
Sterimol/B4: 10.1378	Sterimol/L: 15.1312

Surface and Volume Properties
Accessible surface: 658.989	Positive charged surface: 422.099	Negative charged surface: 236.89	Volume: 394.125
Hydrophobic surface: 578.09	Hydrophilic surface: 80.899

Pharmacophoric Properties
Hydrogen bond donors: 0	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.