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MMsINC code: MMs02940085

Type: Neutral
Formula: C₂₂H₂₉N₃O₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(NC(=O)c2ccc(cc2)CN2CCOCC2)cc1

InChI:

InChI=1/C22H29N3O4S/c1-3-25(4-2)30(27,28)21-11-9-20(10-12-21)23-22(26)19-7-5-18(6-8-19)17-24-13-15-29-16-14-24/h5-12H,3-4,13-17H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5068 kcal/mol

Physical Properties
Molecular Weight: 431.557 g/mol	logS: -4.08578	SlogP: 3.068	Reactive groups: 0

Topological Properties
Globularity: 0.03049	Sterimol/B1: 2.36548	Sterimol/B2: 2.49286	Sterimol/B3: 5.41929
Sterimol/B4: 6.34306	Sterimol/L: 22.5142

Surface and Volume Properties
Accessible surface: 717.078	Positive charged surface: 486.617	Negative charged surface: 230.46	Volume: 412
Hydrophobic surface: 564.993	Hydrophilic surface: 152.085

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs02940086
PUBCHEM-ZINC02853856