MMsINC Database Search


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MMsINC code: MMs01393575

Type: Neutral
Formula: C₂₃H₂₆FN₃O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)N1CCN(CC1)C(=O)c1ccccc1)c1ccccc1F

InChI:

InChI=1/C23H26FN3O4S/c24-20-8-4-5-9-21(20)32(30,31)27-12-10-19(11-13-27)23(29)26-16-14-25(15-17-26)22(28)18-6-2-1-3-7-18/h1-9,19H,10-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6585 kcal/mol

Physical Properties
Molecular Weight: 459.542 g/mol	logS: -3.95218	SlogP: 2.211	Reactive groups: 0

Topological Properties
Globularity: 0.0462283	Sterimol/B1: 3.92251	Sterimol/B2: 4.2491	Sterimol/B3: 4.45827
Sterimol/B4: 4.48585	Sterimol/L: 21.4363

Surface and Volume Properties
Accessible surface: 702.598	Positive charged surface: 423.44	Negative charged surface: 279.158	Volume: 411
Hydrophobic surface: 589.449	Hydrophilic surface: 113.149

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.