MMsINC Database Search


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

MMsINC code: MMs00258232

Type: Ionized
Formula: C₁₀H₁₀NO₃S₃-

SMILES:

s1c2c(nc1SCCCS(=O)(=O)[O-])cccc2

InChI:

InChI=1/C10H11NO3S3/c12-17(13,14)7-3-6-15-10-11-8-4-1-2-5-9(8)16-10/h1-2,4-5H,3,6-7H2,(H,12,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.9639 kcal/mol

Physical Properties
Molecular Weight: 288.392 g/mol	logS: -3.98697	SlogP: 2.3237	Reactive groups: 0

Topological Properties
Globularity: 0.0159689	Sterimol/B1: 3.04209	Sterimol/B2: 3.04504	Sterimol/B3: 3.44703
Sterimol/B4: 4.45207	Sterimol/L: 16.5303

Surface and Volume Properties
Accessible surface: 483.081	Positive charged surface: 201.327	Negative charged surface: 281.754	Volume: 231.125
Hydrophobic surface: 292.389	Hydrophilic surface: 190.692

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00258231
ASINEX-ZINC01809738