MMsINC Database Search


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

MMsINC code: MMs02979945

Type: Neutral
Formula: C₂₁H₂₆N₂O₅S

SMILES:

S(Cc1ccc(cc1)C)c1ccc(cc1[N+](=O)[O-])C(=O)N(CCOC)CCOC

InChI:

InChI=1/C21H26N2O5S/c1-16-4-6-17(7-5-16)15-29-20-9-8-18(14-19(20)23(25)26)21(24)22(10-12-27-2)11-13-28-3/h4-9,14H,10-13,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.606 kcal/mol

Physical Properties
Molecular Weight: 418.514 g/mol	logS: -5.76375	SlogP: 4.19692	Reactive groups: 0

Topological Properties
Globularity: 0.0674664	Sterimol/B1: 4.20147	Sterimol/B2: 4.84079	Sterimol/B3: 5.88903
Sterimol/B4: 6.80612	Sterimol/L: 19.7981

Surface and Volume Properties
Accessible surface: 721.951	Positive charged surface: 485.441	Negative charged surface: 236.51	Volume: 397.5
Hydrophobic surface: 594.832	Hydrophilic surface: 127.119

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.