MMsINC Database Search


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MMsINC code: MMs00395489

Type: Neutral
Formula: C₂₂H₂₈N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(NC(=O)c2ccc(cc2)C)CC1)c1c(cc(cc1C)C)C

InChI:

InChI=1/C22H28N2O3S/c1-15-5-7-19(8-6-15)22(25)23-20-9-11-24(12-10-20)28(26,27)21-17(3)13-16(2)14-18(21)4/h5-8,13-14,20H,9-12H2,1-4H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6717 kcal/mol

Physical Properties
Molecular Weight: 400.543 g/mol	logS: -5.06007	SlogP: 3.50338	Reactive groups: 0

Topological Properties
Globularity: 0.0478932	Sterimol/B1: 4.17253	Sterimol/B2: 4.22971	Sterimol/B3: 4.72902
Sterimol/B4: 4.76151	Sterimol/L: 21.0532

Surface and Volume Properties
Accessible surface: 667.88	Positive charged surface: 404.67	Negative charged surface: 263.21	Volume: 387
Hydrophobic surface: 592.553	Hydrophilic surface: 75.327

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.