MMsINC Database Search


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MMsINC code: MMs00756553

Type: Neutral
Formula: C₁₂H₁₉NO₄S

SMILES:

S(C(=O)C)CCC(=O)N1C(CCCC1C)C(O)=O

InChI:

InChI=1/C12H19NO4S/c1-8-4-3-5-10(12(16)17)13(8)11(15)6-7-18-9(2)14/h8,10H,3-7H2,1-2H3,(H,16,17)/t8-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.828 kcal/mol

Physical Properties
Molecular Weight: 273.353 g/mol	logS: -2.00279	SlogP: 1.5104	Reactive groups: 0

Topological Properties
Globularity: 0.08262	Sterimol/B1: 2.29751	Sterimol/B2: 2.54891	Sterimol/B3: 4.90944
Sterimol/B4: 7.2776	Sterimol/L: 14.6173

Surface and Volume Properties
Accessible surface: 495.618	Positive charged surface: 313.717	Negative charged surface: 181.902	Volume: 251.125
Hydrophobic surface: 309.524	Hydrophilic surface: 186.094

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.