MMsINC Database Search


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MMsINC code: MMs02864146

Type: Neutral
Formula: C₉H₁₅NO₅S

SMILES:

S(CCC(NC(=O)CCC(O)=O)C(O)=O)C

InChI:

InChI=1/C9H15NO5S/c1-16-5-4-6(9(14)15)10-7(11)2-3-8(12)13/h6H,2-5H2,1H3,(H,10,11)(H,12,13)(H,14,15)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.4148 kcal/mol

Physical Properties
Molecular Weight: 249.287 g/mol	logS: -0.71228	SlogP: 0.1737	Reactive groups: 0

Topological Properties
Globularity: 0.0579981	Sterimol/B1: 2.06735	Sterimol/B2: 2.95206	Sterimol/B3: 3.06667
Sterimol/B4: 8.77918	Sterimol/L: 14.5838

Surface and Volume Properties
Accessible surface: 478.301	Positive charged surface: 290.56	Negative charged surface: 187.741	Volume: 219.25
Hydrophobic surface: 219.174	Hydrophilic surface: 259.127

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02864147
PUBCHEM-ZINC02043758