MMsINC Database Search


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MMsINC code: MMs00289059

Type: Neutral
Formula: C₈H₁₅NO₂S

SMILES:

S1CC(NC1CCCC)C(O)=O

InChI:

InChI=1/C8H15NO2S/c1-2-3-4-7-9-6(5-12-7)8(10)11/h6-7,9H,2-5H2,1H3,(H,10,11)/t6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.177 kcal/mol

Physical Properties
Molecular Weight: 189.279 g/mol	logS: -1.93419	SlogP: 1.2923	Reactive groups: 0

Topological Properties
Globularity: 0.0602057	Sterimol/B1: 2.92079	Sterimol/B2: 3.38084	Sterimol/B3: 3.58078
Sterimol/B4: 3.82845	Sterimol/L: 14.1023

Surface and Volume Properties
Accessible surface: 402.461	Positive charged surface: 277.288	Negative charged surface: 125.173	Volume: 183.25
Hydrophobic surface: 229.902	Hydrophilic surface: 172.559

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00289060
ASINEX-ZINC03584671