MMsINC Database Search


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

MMsINC code: MMs01826123

Type: Neutral
Formula: C₂₅H₂₉NO₆S₂

SMILES:

S(=O)(=O)(N(S(=O)(=O)c1ccc(OCCC)cc1)Cc1ccccc1)c1ccc(OCCC)cc1

InChI:

InChI=1/C25H29NO6S2/c1-3-18-31-22-10-14-24(15-11-22)33(27,28)26(20-21-8-6-5-7-9-21)34(29,30)25-16-12-23(13-17-25)32-19-4-2/h5-17H,3-4,18-20H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.498 kcal/mol

Physical Properties
Molecular Weight: 503.64 g/mol	logS: -6.09044	SlogP: 5.1104	Reactive groups: 0

Topological Properties
Globularity: 0.0550755	Sterimol/B1: 2.35563	Sterimol/B2: 2.94325	Sterimol/B3: 5.79515
Sterimol/B4: 10.1039	Sterimol/L: 21.7976

Surface and Volume Properties
Accessible surface: 772.277	Positive charged surface: 467.938	Negative charged surface: 304.339	Volume: 459
Hydrophobic surface: 628.571	Hydrophilic surface: 143.706

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.