MMsINC Database Search


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MMsINC code: MMs00513967

Type: Neutral
Formula: C₂₂H₃₀N₂O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccc(cc1C)C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C22H30N2O2S/c1-17-6-11-21(18(2)16-17)23-12-14-24(15-13-23)27(25,26)20-9-7-19(8-10-20)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)=144.366 kcal/mol

Physical Properties
Molecular Weight: 386.56 g/mol	logS: -5.823	SlogP: 4.11184	Reactive groups: 0

Topological Properties
Globularity: 0.0919438	Sterimol/B1: 2.2448	Sterimol/B2: 3.6151	Sterimol/B3: 3.6337
Sterimol/B4: 9.77848	Sterimol/L: 16.053

Surface and Volume Properties
Accessible surface: 654.86	Positive charged surface: 418.955	Negative charged surface: 235.905	Volume: 389.625
Hydrophobic surface: 534.684	Hydrophilic surface: 120.176

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.