MMsINC Database Search


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MMsINC code: MMs03704996

Type: Neutral
Formula: C₉H₁₅NO₅S

SMILES:

S1C(C)(C)C(NC1C(C(O)=O)CO)C(O)=O

InChI:

InChI=1/C9H15NO5S/c1-9(2)5(8(14)15)10-6(16-9)4(3-11)7(12)13/h4-6,10-11H,3H2,1-2H3,(H,12,13)(H,14,15)/t4-,5+,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8664 kcal/mol

Physical Properties
Molecular Weight: 249.287 g/mol	logS: -0.57897	SlogP: -0.4262	Reactive groups: 0

Topological Properties
Globularity: 0.127424	Sterimol/B1: 2.26906	Sterimol/B2: 2.4232	Sterimol/B3: 4.38966
Sterimol/B4: 5.86564	Sterimol/L: 11.2065

Surface and Volume Properties
Accessible surface: 430.538	Positive charged surface: 270.346	Negative charged surface: 160.192	Volume: 212
Hydrophobic surface: 152.417	Hydrophilic surface: 278.121

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs03704997
PUBCHEM-ZINC06394554