MMsINC Database Search


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MMsINC code: MMs00208063

Type: Neutral
Formula: C₂₃H₂₉N₃O₅S

SMILES:

S(=O)(=O)(N(CC(=O)N1CCN(CC1)C(OCC)=O)c1ccccc1CC)c1ccccc1

InChI:

InChI=1/C23H29N3O5S/c1-3-19-10-8-9-13-21(19)26(32(29,30)20-11-6-5-7-12-20)18-22(27)24-14-16-25(17-15-24)23(28)31-4-2/h5-13H,3-4,14-18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8892 kcal/mol

Physical Properties
Molecular Weight: 459.567 g/mol	logS: -4.48402	SlogP: 2.74497	Reactive groups: 0

Topological Properties
Globularity: 0.183226	Sterimol/B1: 2.43764	Sterimol/B2: 2.52134	Sterimol/B3: 7.37845
Sterimol/B4: 8.85925	Sterimol/L: 17.3

Surface and Volume Properties
Accessible surface: 704.497	Positive charged surface: 466.424	Negative charged surface: 238.073	Volume: 431.875
Hydrophobic surface: 569.17	Hydrophilic surface: 135.327

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules: no related molecules available.