MMsINC Database Search


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

MMsINC code: MMs03216009

Type: Ionized
Formula: C₉H₁₅N₂O₅S-

SMILES:

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

InChI:

InChI=1/C9H16N2O5S/c1-5(12)11-7(9(15)16)4-17-3-2-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p-1/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.4108 kcal/mol

Physical Properties
Molecular Weight: 263.294 g/mol	logS: -1.14367	SlogP: -4.2753	Reactive groups: 0

Topological Properties
Globularity: 0.0461488	Sterimol/B1: 2.73996	Sterimol/B2: 3.27664	Sterimol/B3: 3.57179
Sterimol/B4: 5.23814	Sterimol/L: 15.3637

Surface and Volume Properties
Accessible surface: 470.296	Positive charged surface: 268.17	Negative charged surface: 202.126	Volume: 230.25
Hydrophobic surface: 187.023	Hydrophilic surface: 283.273

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 1
Chiral centers: 2

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:

MMs03216008
PUBCHEM-ZINC05160364