MMsINC Database Search


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MMsINC code: MMs02346285

Type: Neutral
Formula: C₆H₁₂N₂O₅S

SMILES:

S(=O)(=O)(N)CC(NC(=O)C)C(OC)=O

InChI:

InChI=1/C6H12N2O5S/c1-4(9)8-5(6(10)13-2)3-14(7,11)12/h5H,3H2,1-2H3,(H,8,9)(H2,7,11,12)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.1747 kcal/mol

Physical Properties
Molecular Weight: 224.237 g/mol	logS: -0.37573	SlogP: -2.0474	Reactive groups: 0

Topological Properties
Globularity: 0.141146	Sterimol/B1: 2.14141	Sterimol/B2: 2.88265	Sterimol/B3: 3.73583
Sterimol/B4: 7.50765	Sterimol/L: 11.1943

Surface and Volume Properties
Accessible surface: 401.341	Positive charged surface: 266.449	Negative charged surface: 134.892	Volume: 179
Hydrophobic surface: 211.96	Hydrophilic surface: 189.381

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02346286
NCID-ZINC01721558