MMsINC Database Search


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MMsINC code: MMs02778524

Type: Neutral
Formula: C₂₂H₃₀N₂O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1cc(C)c(cc1)C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C22H30N2O2S/c1-17-6-9-20(16-18(17)2)23-12-14-24(15-13-23)27(25,26)21-10-7-19(8-11-21)22(3,4)5/h6-11,16H,12-15H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.206 kcal/mol

Physical Properties
Molecular Weight: 386.56 g/mol	logS: -6.13645	SlogP: 4.11184	Reactive groups: 0

Topological Properties
Globularity: 0.0465527	Sterimol/B1: 3.19176	Sterimol/B2: 4.15434	Sterimol/B3: 4.76212
Sterimol/B4: 5.41938	Sterimol/L: 20.1251

Surface and Volume Properties
Accessible surface: 666.661	Positive charged surface: 425.683	Negative charged surface: 240.978	Volume: 386.25
Hydrophobic surface: 550.784	Hydrophilic surface: 115.877

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.