MMsINC Database Search


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MMsINC code: MMs02380090

Type: Neutral
Formula: C₉H₁₅NO₃S

SMILES:

S1CC(=O)NC1CCCCCC(O)=O

InChI:

InChI=1/C9H15NO3S/c11-7-6-14-8(10-7)4-2-1-3-5-9(12)13/h8H,1-6H2,(H,10,11)(H,12,13)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.624745 kcal/mol

Physical Properties
Molecular Weight: 217.289 g/mol	logS: -1.78285	SlogP: 1.2106	Reactive groups: 0

Topological Properties
Globularity: 0.0587144	Sterimol/B1: 2.05469	Sterimol/B2: 2.78807	Sterimol/B3: 3.46152
Sterimol/B4: 4.61777	Sterimol/L: 15.5314

Surface and Volume Properties
Accessible surface: 437.714	Positive charged surface: 289.666	Negative charged surface: 148.048	Volume: 201.5
Hydrophobic surface: 218.84	Hydrophilic surface: 218.874

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02380091
NCID-ZINC02048658