MMsINC Database Search


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

MMsINC code: MMs03000416

Type: Neutral
Formula: C₂₁H₂₆N₂O₅S₂

SMILES:

S(=O)(=O)(NCCCC)c1cc2c(-c3c(cc(S(=O)(=O)NCCCC)cc3)C2=O)cc1

InChI:

InChI=1/C21H26N2O5S2/c1-3-5-11-22-29(25,26)15-7-9-17-18-10-8-16(30(27,28)23-12-6-4-2)14-20(18)21(24)19(17)13-15/h7-10,13-14,22-23H,3-6,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7869 kcal/mol

Physical Properties
Molecular Weight: 450.58 g/mol	logS: -6.00293	SlogP: 3.0548	Reactive groups: 0

Topological Properties
Globularity: 0.0836911	Sterimol/B1: 2.33084	Sterimol/B2: 3.43663	Sterimol/B3: 6.93618
Sterimol/B4: 7.0543	Sterimol/L: 21.344

Surface and Volume Properties
Accessible surface: 744.164	Positive charged surface: 432.724	Negative charged surface: 299.794	Volume: 405.75
Hydrophobic surface: 486.121	Hydrophilic surface: 258.043

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.