MMsINC Database Search


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

ASINEX-ZINC00855866

MMsINC code: MMs00194953

Type: Ionized
Formula: C₂₃H₂₀NO₅S₂-

SMILES:

S(=O)(=O)(CCSc1cc(ccc1)C(=O)Nc1ccc(cc1)C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C23H21NO5S2/c1-16-5-11-21(12-6-16)31(28,29)14-13-30-20-4-2-3-18(15-20)22(25)24-19-9-7-17(8-10-19)23(26)27/h2-12,15H,13-14H2,1H3,(H,24,25)(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9767 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 454.547 g/mol	logS: -7.01507	SlogP: 3.17682	Reactive groups: 0

Topological Properties
Globularity: 0.0125113	Sterimol/B1: 2.88571	Sterimol/B2: 3.25673	Sterimol/B3: 4.7368
Sterimol/B4: 7.48761	Sterimol/L: 25.0604

Surface and Volume Properties
Accessible surface: 751.001	Positive charged surface: 357.474	Negative charged surface: 393.527	Volume: 410.125
Hydrophobic surface: 527.313	Hydrophilic surface: 223.688

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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:

Parent related molecule:

MMs00194952
ASINEX-ZINC00855866