MMsINC Database Search


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MMsINC code: MMs01016808

Type: Neutral
Formula: C₂₂H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N1CCc2cc(ccc12)C(=O)NC1CCCCC1)c1ccc(cc1)C

InChI:

InChI=1/C22H26N2O3S/c1-16-7-10-20(11-8-16)28(26,27)24-14-13-17-15-18(9-12-21(17)24)22(25)23-19-5-3-2-4-6-19/h7-12,15,19H,2-6,13-14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6851 kcal/mol

Physical Properties
Molecular Weight: 398.527 g/mol	logS: -5.39736	SlogP: 3.80889	Reactive groups: 0

Topological Properties
Globularity: 0.0464719	Sterimol/B1: 2.20729	Sterimol/B2: 2.52878	Sterimol/B3: 5.62185
Sterimol/B4: 9.12008	Sterimol/L: 18.8661

Surface and Volume Properties
Accessible surface: 671.154	Positive charged surface: 425.912	Negative charged surface: 245.241	Volume: 378.875
Hydrophobic surface: 582.974	Hydrophilic surface: 88.18

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.