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MMsINC code: MMs01709766

Type: Tautomer
Formula: C₂₂H₂₇N₃O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)CC(=O)N1c2c(CC1C)cccc2)Cc1ccccc1

InChI:

InChI=1/C22H27N3O3S/c1-18-15-20-9-5-6-10-21(20)25(18)22(26)16-23-11-13-24(14-12-23)29(27,28)17-19-7-3-2-4-8-19/h2-10,18H,11-17H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.635 kcal/mol

Physical Properties
Molecular Weight: 413.542 g/mol	logS: -3.69073	SlogP: 2.37817	Reactive groups: 0

Topological Properties
Globularity: 0.0785199	Sterimol/B1: 2.20021	Sterimol/B2: 3.10595	Sterimol/B3: 5.97853
Sterimol/B4: 8.09947	Sterimol/L: 19.4858

Surface and Volume Properties
Accessible surface: 679.549	Positive charged surface: 435.929	Negative charged surface: 243.62	Volume: 391.75
Hydrophobic surface: 586.779	Hydrophilic surface: 92.77

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs01709765
ENAMINE-ZINC06881448