MMsINC Database Search


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MMsINC code: MMs02395099

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)=67.7244 kcal/mol

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

Topological Properties
Globularity: 0.0668194	Sterimol/B1: 2.37587	Sterimol/B2: 2.87786	Sterimol/B3: 3.27852
Sterimol/B4: 7.5224	Sterimol/L: 14.3017

Surface and Volume Properties
Accessible surface: 481.672	Positive charged surface: 374.808	Negative charged surface: 106.864	Volume: 230
Hydrophobic surface: 283.744	Hydrophilic surface: 197.928

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

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Ions/Tautomers related molecules: no related molecules available.