MMsINC Database Search


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

MMsINC code: MMs02395097

Type: Neutral
Formula: C₉H₁₉NO₅S

SMILES:

SCCNCC1OC(OC)C(O)C(O)C1O

InChI:

InChI=1/C9H19NO5S/c1-14-9-8(13)7(12)6(11)5(15-9)4-10-2-3-16/h5-13,16H,2-4H2,1H3/t5-,6+,7+,8+,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2468 kcal/mol

Physical Properties
Molecular Weight: 253.319 g/mol	logS: -0.05317	SlogP: -2.0402	Reactive groups: 1

Topological Properties
Globularity: 0.0861669	Sterimol/B1: 2.39113	Sterimol/B2: 3.23982	Sterimol/B3: 3.24654
Sterimol/B4: 7.53447	Sterimol/L: 14.2683

Surface and Volume Properties
Accessible surface: 481.209	Positive charged surface: 382.876	Negative charged surface: 98.3328	Volume: 228.375
Hydrophobic surface: 290.161	Hydrophilic surface: 191.048

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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:

Ions/Tautomers related molecules: no related molecules available.