MMsINC Database Search


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MMsINC code: MMs03459237

Type: Neutral
Formula: C₈H₁₅NO₄S

SMILES:

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

InChI:

InChI=1/C8H15NO4S/c1-3-14(13)5-4-7(8(11)12)9-6(2)10/h7H,3-5H2,1-2H3,(H,9,10)(H,11,12)/t7-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.0267 kcal/mol

Physical Properties
Molecular Weight: 221.277 g/mol	logS: -0.55594	SlogP: -0.2656	Reactive groups: 0

Topological Properties
Globularity: 0.0690579	Sterimol/B1: 3.25916	Sterimol/B2: 3.42318	Sterimol/B3: 4.32834
Sterimol/B4: 5.4568	Sterimol/L: 12.6033

Surface and Volume Properties
Accessible surface: 443.289	Positive charged surface: 291.469	Negative charged surface: 151.82	Volume: 199.75
Hydrophobic surface: 258.836	Hydrophilic surface: 184.453

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03459238
PUBCHEM-ZINC05955656