MMsINC Database Search


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MMsINC code: MMs01031331

Type: Neutral
Formula: C₂₂H₂₂N₂O₂S

SMILES:

S(=O)(=O)(NCC(N1CCc2c1cccc2)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H22N2O2S/c25-27(26,20-12-5-2-6-13-20)23-17-22(18-9-3-1-4-10-18)24-16-15-19-11-7-8-14-21(19)24/h1-14,22-23H,15-17H2/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.849 kcal/mol

Physical Properties
Molecular Weight: 378.496 g/mol	logS: -4.89638	SlogP: 3.86437	Reactive groups: 0

Topological Properties
Globularity: 0.150356	Sterimol/B1: 2.8689	Sterimol/B2: 3.49811	Sterimol/B3: 5.10401
Sterimol/B4: 9.34048	Sterimol/L: 14.0621

Surface and Volume Properties
Accessible surface: 597.17	Positive charged surface: 333.601	Negative charged surface: 263.569	Volume: 361
Hydrophobic surface: 525.953	Hydrophilic surface: 71.217

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.