MMsINC Database Search


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MMsINC code: MMs00955575

Type: Neutral
Formula: C₂₂H₂₆N₂O₄S

SMILES:

S(=O)(=O)(C1(CC1)C(=O)N1CCN(CC1)c1cc(OC)ccc1)c1ccc(cc1)C

InChI:

InChI=1/C22H26N2O4S/c1-17-6-8-20(9-7-17)29(26,27)22(10-11-22)21(25)24-14-12-23(13-15-24)18-4-3-5-19(16-18)28-2/h3-9,16H,10-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.817 kcal/mol

Physical Properties
Molecular Weight: 414.526 g/mol	logS: -4.53942	SlogP: 2.65872	Reactive groups: 0

Topological Properties
Globularity: 0.0835212	Sterimol/B1: 2.29302	Sterimol/B2: 3.85669	Sterimol/B3: 4.21911
Sterimol/B4: 8.81655	Sterimol/L: 18.2068

Surface and Volume Properties
Accessible surface: 652.618	Positive charged surface: 418.48	Negative charged surface: 234.138	Volume: 390.25
Hydrophobic surface: 534.828	Hydrophilic surface: 117.79

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.