MMsINC Database Search


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MMsINC code: MMs02719362

Type: Neutral
Formula: C₂₁H₂₈N₂O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1cc(ccc1C)C)c1ccc(C)c(C)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.924 kcal/mol

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

Topological Properties
Globularity: 0.157731	Sterimol/B1: 2.18339	Sterimol/B2: 3.83557	Sterimol/B3: 4.478
Sterimol/B4: 9.39814	Sterimol/L: 15.0107

Surface and Volume Properties
Accessible surface: 603.155	Positive charged surface: 374.516	Negative charged surface: 228.639	Volume: 369.375
Hydrophobic surface: 540.597	Hydrophilic surface: 62.558

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.