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MMsINC code: MMs01397168

Type: Tautomer
Formula: C₂₂H₃₁N₃O₃S

SMILES:

S(=O)(=O)(Nc1cc(C)c(cc1)C)c1ccc(cc1)C(=O)NCCCN(CC)CC

InChI:

InChI=1/C22H31N3O3S/c1-5-25(6-2)15-7-14-23-22(26)19-9-12-21(13-10-19)29(27,28)24-20-11-8-17(3)18(4)16-20/h8-13,16,24H,5-7,14-15H2,1-4H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9089 kcal/mol

Physical Properties
Molecular Weight: 417.574 g/mol	logS: -4.89477	SlogP: 3.56594	Reactive groups: 0

Topological Properties
Globularity: 0.087579	Sterimol/B1: 2.53332	Sterimol/B2: 4.59178	Sterimol/B3: 6.69221
Sterimol/B4: 7.16967	Sterimol/L: 17.1537

Surface and Volume Properties
Accessible surface: 743.849	Positive charged surface: 478.444	Negative charged surface: 265.405	Volume: 408.25
Hydrophobic surface: 573.205	Hydrophilic surface: 170.644

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:

MMs01397167
ENAMINE-ZINC03363332