MMsINC Database Search


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MMsINC code: MMs00058184

Type: Neutral
Formula: C₈H₁₃NO₅S

SMILES:

SCC(NC(=O)CC(OC)=O)C(OC)=O

InChI:

InChI=1/C8H13NO5S/c1-13-7(11)3-6(10)9-5(4-15)8(12)14-2/h5,15H,3-4H2,1-2H3,(H,9,10)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5927 kcal/mol

Physical Properties
Molecular Weight: 235.26 g/mol	logS: -1.44983	SlogP: -0.8629	Reactive groups: 1

Topological Properties
Globularity: 0.0444294	Sterimol/B1: 2.56413	Sterimol/B2: 3.14517	Sterimol/B3: 3.45825
Sterimol/B4: 5.53962	Sterimol/L: 15.5026

Surface and Volume Properties
Accessible surface: 448.379	Positive charged surface: 341.086	Negative charged surface: 107.292	Volume: 205.375
Hydrophobic surface: 307.57	Hydrophilic surface: 140.809

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.