MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00985822

Type: Neutral
Formula: C₂₂H₂₆N₂O₃S

SMILES:

S1(=O)CC(=O)N(c2cc(ccc12)C(=O)N(CCC)CCC)Cc1ccccc1

InChI:

InChI=1/C22H26N2O3S/c1-3-12-23(13-4-2)22(26)18-10-11-20-19(14-18)24(21(25)16-28(20)27)15-17-8-6-5-7-9-17/h5-11,14H,3-4,12-13,15-16H2,1-2H3/t28-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.09 kcal/mol

Physical Properties
Molecular Weight: 398.527 g/mol	logS: -4.78599	SlogP: 3.8696	Reactive groups: 0

Topological Properties
Globularity: 0.119403	Sterimol/B1: 2.29911	Sterimol/B2: 3.04298	Sterimol/B3: 5.41057
Sterimol/B4: 8.41746	Sterimol/L: 16.2167

Surface and Volume Properties
Accessible surface: 646.045	Positive charged surface: 417.828	Negative charged surface: 228.217	Volume: 384.625
Hydrophobic surface: 488.708	Hydrophilic surface: 157.337

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.