MMsINC Database Search


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

CHEMSTAR-ZINC00722408

MMsINC code: MMs01076349

Type: Ionized
Formula: C₂₂H₂₅N₂O₅S-

SMILES:

s1c2CC(CCc2c(C(=O)Nc2ccc(OCC)cc2)c1NC(=O)CCC(=O)[O-])C

InChI:

InChI=1/C22H26N2O5S/c1-3-29-15-7-5-14(6-8-15)23-21(28)20-16-9-4-13(2)12-17(16)30-22(20)24-18(25)10-11-19(26)27/h5-8,13H,3-4,9-12H2,1-2H3,(H,23,28)(H,24,25)(H,26,27)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3701 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 429.517 g/mol	logS: -5.52372	SlogP: 2.99244	Reactive groups: 0

Topological Properties
Globularity: 0.026057	Sterimol/B1: 3.09991	Sterimol/B2: 3.13162	Sterimol/B3: 7.26941
Sterimol/B4: 10.1521	Sterimol/L: 17.7595

Surface and Volume Properties
Accessible surface: 729.632	Positive charged surface: 460.986	Negative charged surface: 268.646	Volume: 401.375
Hydrophobic surface: 524.263	Hydrophilic surface: 205.369

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

Parent related molecule:

MMs01076348
CHEMSTAR-ZINC00722408