MMsINC Database Search


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MMsINC code: MMs00484608

Type: Neutral
Formula: C₈H₁₄N₂O₅S

SMILES:

SCC(NC(=O)CCC(N)C(O)=O)C(O)=O

InChI:

InChI=1/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.681 kcal/mol

Physical Properties
Molecular Weight: 250.275 g/mol	logS: -0.5183	SlogP: -1.3223	Reactive groups: 1

Topological Properties
Globularity: 0.0502764	Sterimol/B1: 2.67211	Sterimol/B2: 3.23952	Sterimol/B3: 4.00235
Sterimol/B4: 4.76384	Sterimol/L: 14.0552

Surface and Volume Properties
Accessible surface: 452.56	Positive charged surface: 289.434	Negative charged surface: 163.125	Volume: 209.75
Hydrophobic surface: 149.624	Hydrophilic surface: 302.936

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00484609
BACHEM-ZINC03870040