MMsINC Database Search


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

CHEMBLOCK-ZINC04697991

MMsINC code: MMs00570504

Type: Ionized
Formula: C₂₀H₂₀NO₄S₂-

SMILES:

s1c(ccc1C(=O)NC(C(=O)[O-])CSCc1ccccc1)C#CC(O)(C)C

InChI:

InChI=1/C20H21NO4S2/c1-20(2,25)11-10-15-8-9-17(27-15)18(22)21-16(19(23)24)13-26-12-14-6-4-3-5-7-14/h3-9,16,25H,12-13H2,1-2H3,(H,21,22)(H,23,24)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.599 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 402.515 g/mol	logS: -5.86035	SlogP: 1.91861	Reactive groups: 0

Topological Properties
Globularity: 0.0727934	Sterimol/B1: 2.12728	Sterimol/B2: 5.5606	Sterimol/B3: 6.94307
Sterimol/B4: 7.24406	Sterimol/L: 19.6915

Surface and Volume Properties
Accessible surface: 719.758	Positive charged surface: 377.26	Negative charged surface: 342.498	Volume: 375.75
Hydrophobic surface: 500.154	Hydrophilic surface: 219.604

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

MMs00570503
CHEMBLOCK-ZINC04697991