MMsINC Database Search


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

MMsINC code: MMs02324201

Type: Ionized
Formula: C₉H₁₃NO₅S-2

SMILES:

S(CCC(NC(=O)CCC(=O)[O-])C(=O)[O-])C

InChI:

InChI=1/C9H15NO5S/c1-16-5-4-6(9(14)15)10-7(11)2-3-8(12)13/h6H,2-5H2,1H3,(H,10,11)(H,12,13)(H,14,15)/p-2/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6392 kcal/mol

Physical Properties
Molecular Weight: 247.271 g/mol	logS: -1.23318	SlogP: -2.4957	Reactive groups: 0

Topological Properties
Globularity: 0.0837639	Sterimol/B1: 2.15988	Sterimol/B2: 2.95317	Sterimol/B3: 3.31798
Sterimol/B4: 8.64627	Sterimol/L: 13.029

Surface and Volume Properties
Accessible surface: 461.056	Positive charged surface: 235.375	Negative charged surface: 225.682	Volume: 216.5
Hydrophobic surface: 206.748	Hydrophilic surface: 254.308

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs02324200
NCID-ZINC01692507