MMsINC Database Search


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MMsINC code: MMs01687415

Type: Neutral
Formula: C₂₂H₃₀FN₂O₃S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)CCOc1cc(C)c(cc1)C(C)C)c1ccccc1F

InChI:

InChI=1/C22H29FN2O3S/c1-17(2)20-9-8-19(16-18(20)3)28-15-14-24-10-12-25(13-11-24)29(26,27)22-7-5-4-6-21(22)23/h4-9,16-17H,10-15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7695 kcal/mol

Physical Properties
Molecular Weight: 421.557 g/mol	logS: -5.43876	SlogP: 2.22572	Reactive groups: 0

Topological Properties
Globularity: 0.0668731	Sterimol/B1: 2.41154	Sterimol/B2: 3.43744	Sterimol/B3: 4.94068
Sterimol/B4: 6.80684	Sterimol/L: 19.2825

Surface and Volume Properties
Accessible surface: 687.856	Positive charged surface: 456.778	Negative charged surface: 231.078	Volume: 410.5
Hydrophobic surface: 571.115	Hydrophilic surface: 116.741

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

MMs01687416
ENAMINE-ZINC06625938