MMsINC Database Search


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

MMsINC code: MMs02237674

Type: Ionized
Formula: C₆H₁₂NO₅S₂-

SMILES:

S(CC([NH3+])C(=O)[O-])CCCS(=O)(=O)[O-]

InChI:

InChI=1/C6H13NO5S2/c7-5(6(8)9)4-13-2-1-3-14(10,11)12/h5H,1-4,7H2,(H,8,9)(H,10,11,12)/p-1/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.3935 kcal/mol

Physical Properties
Molecular Weight: 242.296 g/mol	logS: -0.79952	SlogP: -2.9847	Reactive groups: 0

Topological Properties
Globularity: 0.0503478	Sterimol/B1: 2.78986	Sterimol/B2: 3.0558	Sterimol/B3: 3.17579
Sterimol/B4: 4.2087	Sterimol/L: 14.4486

Surface and Volume Properties
Accessible surface: 422.047	Positive charged surface: 217.09	Negative charged surface: 204.957	Volume: 189
Hydrophobic surface: 142.314	Hydrophilic surface: 279.733

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 5	Basic groups: 1
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:

MMs02237673
NCID-ZINC01579976