MMsINC Database Search


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MMsINC code: MMs03260466

Type: Neutral
Formula: C₇H₁₁NO₅S

SMILES:

S=C=NC1OC(CO)C(O)C(O)C1O

InChI:

InChI=1/C7H11NO5S/c9-1-3-4(10)5(11)6(12)7(13-3)8-2-14/h3-7,9-12H,1H2/t3-,4-,5+,6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7105 kcal/mol

Physical Properties
Molecular Weight: 221.233 g/mol	logS: -0.10666	SlogP: -2.1109	Reactive groups: 1

Topological Properties
Globularity: 0.10784	Sterimol/B1: 2.75944	Sterimol/B2: 3.27204	Sterimol/B3: 4.62785
Sterimol/B4: 5.62098	Sterimol/L: 11.1409

Surface and Volume Properties
Accessible surface: 403.449	Positive charged surface: 237.979	Negative charged surface: 165.47	Volume: 178.875
Hydrophobic surface: 107.095	Hydrophilic surface: 296.354

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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.