MMsINC Database Search


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MMsINC code: MMs01065720

Type: Neutral
Formula: C₂₂H₂₄N₂O₄S

SMILES:

S(=O)(=O)(C(CC(=O)N1CCc2c1cccc2)C)c1cc2CCN(c2cc1)C(=O)C

InChI:

InChI=1/C22H24N2O4S/c1-15(13-22(26)24-12-9-17-5-3-4-6-20(17)24)29(27,28)19-7-8-21-18(14-19)10-11-23(21)16(2)25/h3-8,14-15H,9-13H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.69 kcal/mol

Physical Properties
Molecular Weight: 412.51 g/mol	logS: -4.09634	SlogP: 2.73714	Reactive groups: 0

Topological Properties
Globularity: 0.0245946	Sterimol/B1: 2.42515	Sterimol/B2: 2.91868	Sterimol/B3: 4.75484
Sterimol/B4: 6.31493	Sterimol/L: 20.2648

Surface and Volume Properties
Accessible surface: 658.155	Positive charged surface: 410.222	Negative charged surface: 247.933	Volume: 379.75
Hydrophobic surface: 540.956	Hydrophilic surface: 117.199

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.