MMsINC Database Search


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MMsINC code: MMs02764025

Type: Neutral
Formula: C₂₂H₂₈N₂O₄S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC(=O)N1CCCCC1)c1cc(C)c(OC)cc1

InChI:

InChI=1/C22H28N2O4S/c1-18-15-20(11-12-21(18)28-2)29(26,27)24(16-19-9-5-3-6-10-19)17-22(25)23-13-7-4-8-14-23/h3,5-6,9-12,15H,4,7-8,13-14,16-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9027 kcal/mol

Physical Properties
Molecular Weight: 416.542 g/mol	logS: -4.09792	SlogP: 3.47342	Reactive groups: 0

Topological Properties
Globularity: 0.118288	Sterimol/B1: 2.98655	Sterimol/B2: 5.27525	Sterimol/B3: 6.03703
Sterimol/B4: 8.12253	Sterimol/L: 16.1809

Surface and Volume Properties
Accessible surface: 670.121	Positive charged surface: 457.762	Negative charged surface: 212.359	Volume: 401.125
Hydrophobic surface: 604.265	Hydrophilic surface: 65.856

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