MMsINC Database Search


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

MMsINC code: MMs02537000

Type: Ionized
Formula: C₁₆H₁₅N₂O₄S₄-

SMILES:

S1\C(=C/2\Sc3c(N\2CCCS(=O)(=O)[O-])cccc3)\C(=O)N(CC=C)C1=S

InChI:

InChI=1/C16H16N2O4S4/c1-2-8-18-14(19)13(25-16(18)23)15-17(9-5-10-26(20,21)22)11-6-3-4-7-12(11)24-15/h2-4,6-7H,1,5,8-10H2,(H,20,21,22)/p-1/b15-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9726 kcal/mol

Physical Properties
Molecular Weight: 427.57 g/mol	logS: -5.67791	SlogP: 2.7494	Reactive groups: 0

Topological Properties
Globularity: 0.089993	Sterimol/B1: 2.47202	Sterimol/B2: 3.50576	Sterimol/B3: 5.66278
Sterimol/B4: 7.79335	Sterimol/L: 16.2107

Surface and Volume Properties
Accessible surface: 597.918	Positive charged surface: 244.581	Negative charged surface: 353.337	Volume: 348.375
Hydrophobic surface: 294.335	Hydrophilic surface: 303.583

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 3	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:

MMs02536999
NIH-ZINC06073502