MMsINC Database Search


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MMsINC code: MMs02773634

Type: Neutral
Formula: C₂₂H₂₈N₂O₃S

SMILES:

S(=O)(=O)(NCCc1ccccc1)c1ccc(cc1)CCC(=O)N1CCCCC1

InChI:

InChI=1/C22H28N2O3S/c25-22(24-17-5-2-6-18-24)14-11-20-9-12-21(13-10-20)28(26,27)23-16-15-19-7-3-1-4-8-19/h1,3-4,7-10,12-13,23H,2,5-6,11,14-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9125 kcal/mol

Physical Properties
Molecular Weight: 400.543 g/mol	logS: -3.78991	SlogP: 3.15264	Reactive groups: 0

Topological Properties
Globularity: 0.0381873	Sterimol/B1: 2.44319	Sterimol/B2: 3.19849	Sterimol/B3: 4.06732
Sterimol/B4: 8.86349	Sterimol/L: 20.4213

Surface and Volume Properties
Accessible surface: 710.363	Positive charged surface: 450.428	Negative charged surface: 259.934	Volume: 390.625
Hydrophobic surface: 597.415	Hydrophilic surface: 112.948

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.