MMsINC Database Search


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MMsINC code: MMs00023131

Type: Neutral
Formula: C₈H₁₃NO₄S

SMILES:

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

InChI:

InChI=1/C8H13NO4S/c1-5(10)9-7(8(12)13-3)4-14-6(2)11/h7H,4H2,1-3H3,(H,9,10)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5269 kcal/mol

Physical Properties
Molecular Weight: 219.261 g/mol	logS: -1.56519	SlogP: -0.0562	Reactive groups: 0

Topological Properties
Globularity: 0.0908543	Sterimol/B1: 1.969	Sterimol/B2: 2.80704	Sterimol/B3: 3.64881
Sterimol/B4: 8.03886	Sterimol/L: 12.612

Surface and Volume Properties
Accessible surface: 432.839	Positive charged surface: 288.161	Negative charged surface: 144.678	Volume: 197.75
Hydrophobic surface: 298.592	Hydrophilic surface: 134.247

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.