MMsINC Database Search


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MMsINC code: MMs01687416

Type: Tautomer
Formula: C₂₂H₂₉FN₂O₃S

SMILES:

S(=O)(=O)(N1CCN(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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1411 kcal/mol

Physical Properties
Molecular Weight: 420.549 g/mol	logS: -5.46315	SlogP: 3.64282	Reactive groups: 0

Topological Properties
Globularity: 0.0818848	Sterimol/B1: 2.19221	Sterimol/B2: 3.99824	Sterimol/B3: 6.25505
Sterimol/B4: 7.3368	Sterimol/L: 18.614

Surface and Volume Properties
Accessible surface: 704.146	Positive charged surface: 456.65	Negative charged surface: 247.496	Volume: 400.625
Hydrophobic surface: 604.528	Hydrophilic surface: 99.618

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

search links for this molecule:

Parent related molecule:

MMs01687415
ENAMINE-ZINC06625938