MMsINC Database Search


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MMsINC code: MMs02409065

Type: Neutral
Formula: C₇H₁₅NO₃S

SMILES:

S(=O)(C(C)C)CCC(N)C(O)=O

InChI:

InChI=1/C7H15NO3S/c1-5(2)12(11)4-3-6(8)7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t6-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1031 kcal/mol

Physical Properties
Molecular Weight: 193.267 g/mol	logS: -0.39458	SlogP: -0.0545	Reactive groups: 0

Topological Properties
Globularity: 0.0716788	Sterimol/B1: 2.37867	Sterimol/B2: 2.9327	Sterimol/B3: 3.52283
Sterimol/B4: 4.68949	Sterimol/L: 12.8949

Surface and Volume Properties
Accessible surface: 396.915	Positive charged surface: 272.586	Negative charged surface: 124.329	Volume: 180
Hydrophobic surface: 188.687	Hydrophilic surface: 208.228

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: no related molecules available.