MMsINC Database Search


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

MMsINC code: MMs03263740

Type: Ionized
Formula: C₈H₁₂NO₅S-

SMILES:

SCC(NC(=O)C)C(OC(C(=O)[O-])C)=O

InChI:

InChI=1/C8H13NO5S/c1-4(7(11)12)14-8(13)6(3-15)9-5(2)10/h4,6,15H,3H2,1-2H3,(H,9,10)(H,11,12)/p-1/t4-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0406 kcal/mol

Physical Properties
Molecular Weight: 234.252 g/mol	logS: -1.7506	SlogP: -1.8975	Reactive groups: 1

Topological Properties
Globularity: 0.106558	Sterimol/B1: 2.52151	Sterimol/B2: 3.51876	Sterimol/B3: 4.73039
Sterimol/B4: 5.38419	Sterimol/L: 12.885

Surface and Volume Properties
Accessible surface: 427.438	Positive charged surface: 220.775	Negative charged surface: 206.663	Volume: 201.375
Hydrophobic surface: 203.249	Hydrophilic surface: 224.189

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
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:

MMs03263739
PUBCHEM-ZINC05420281