MMsINC Database Search


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MMsINC code: MMs00957943

Type: Neutral
Formula: C₂₂H₂₇N₃O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(=O)NCCn1c2c(cc1C)cccc2

InChI:

InChI=1/C22H27N3O3S/c1-4-24(5-2)29(27,28)20-12-10-18(11-13-20)22(26)23-14-15-25-17(3)16-19-8-6-7-9-21(19)25/h6-13,16H,4-5,14-15H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.125 kcal/mol

Physical Properties
Molecular Weight: 413.542 g/mol	logS: -4.39063	SlogP: 3.67662	Reactive groups: 0

Topological Properties
Globularity: 0.0482923	Sterimol/B1: 2.47007	Sterimol/B2: 3.60785	Sterimol/B3: 5.54108
Sterimol/B4: 6.98077	Sterimol/L: 20.5039

Surface and Volume Properties
Accessible surface: 702.035	Positive charged surface: 411.279	Negative charged surface: 284.677	Volume: 399.5
Hydrophobic surface: 560.323	Hydrophilic surface: 141.712

Pharmacophoric Properties
Hydrogen bond donors: 1	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.