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MMsINC code: MMs01517932

Type: Tautomer
Formula: C₂₂H₃₁N₃O₃S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)CN(Cc1ccc(cc1)C(C)(C)C)C

InChI:

InChI=1/C22H31N3O3S/c1-22(2,3)19-9-5-18(6-10-19)15-25(4)16-21(26)24-14-13-17-7-11-20(12-8-17)29(23,27)28/h5-12H,13-16H2,1-4H3,(H,24,26)(H2,23,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1399 kcal/mol

Physical Properties
Molecular Weight: 417.574 g/mol	logS: -5.50446	SlogP: 2.68857	Reactive groups: 0

Topological Properties
Globularity: 0.0379252	Sterimol/B1: 2.81325	Sterimol/B2: 4.2512	Sterimol/B3: 4.74114
Sterimol/B4: 5.29268	Sterimol/L: 23.5814

Surface and Volume Properties
Accessible surface: 743.053	Positive charged surface: 487.556	Negative charged surface: 255.497	Volume: 409.375
Hydrophobic surface: 509.33	Hydrophilic surface: 233.723

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs01517931
ENAMINE-ZINC03584472