MMsINC Database Search


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MMsINC code: MMs00557693

Type: Neutral
Formula: C₂₁H₂₈N₂O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1cc(C)c(cc1)C)c1c(cc(cc1C)C)C

InChI:

InChI=1/C21H28N2O2S/c1-15-12-18(4)21(19(5)13-15)26(24,25)23-10-8-22(9-11-23)20-7-6-16(2)17(3)14-20/h6-7,12-14H,8-11H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=179.852 kcal/mol

Physical Properties
Molecular Weight: 372.533 g/mol	logS: -4.91173	SlogP: 3.7396	Reactive groups: 0

Topological Properties
Globularity: 0.204891	Sterimol/B1: 3.79805	Sterimol/B2: 4.41057	Sterimol/B3: 5.05475
Sterimol/B4: 6.77487	Sterimol/L: 14.7059

Surface and Volume Properties
Accessible surface: 611.916	Positive charged surface: 383.668	Negative charged surface: 228.247	Volume: 365.75
Hydrophobic surface: 558.655	Hydrophilic surface: 53.261

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.