MMsINC Database Search


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MMsINC code: MMs02779082

Type: Neutral
Formula: C₂₂H₃₀N₂O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1cccc(C)c1C)c1ccc(cc1)CC(C)C

InChI:

InChI=1/C22H30N2O2S/c1-17(2)16-20-8-10-21(11-9-20)27(25,26)24-14-12-23(13-15-24)22-7-5-6-18(3)19(22)4/h5-11,17H,12-16H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.911 kcal/mol

Physical Properties
Molecular Weight: 386.56 g/mol	logS: -5.823	SlogP: 4.01281	Reactive groups: 0

Topological Properties
Globularity: 0.065092	Sterimol/B1: 3.51912	Sterimol/B2: 3.53409	Sterimol/B3: 3.87645
Sterimol/B4: 7.57959	Sterimol/L: 18.423

Surface and Volume Properties
Accessible surface: 658.131	Positive charged surface: 426.359	Negative charged surface: 231.772	Volume: 390.125
Hydrophobic surface: 553.624	Hydrophilic surface: 104.507

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.