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NCID-ZINC01729242

MMsINC code: MMs02352361

Type: Neutral
Formula: C₇H₁₄O₂S

SMILES:

S(CCCC(O)=O)CCC

InChI:

InChI=1/C7H14O2S/c1-2-5-10-6-3-4-7(8)9/h2-6H2,1H3,(H,8,9)

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.0470238 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 162.253 g/mol	logS: -1.19093	SlogP: 1.9944	Reactive groups: 0

Topological Properties
Globularity: 0.0314907	Sterimol/B1: 2.37543	Sterimol/B2: 2.37543	Sterimol/B3: 2.39768
Sterimol/B4: 3.42135	Sterimol/L: 14.7974

Surface and Volume Properties
Accessible surface: 389.894	Positive charged surface: 272.121	Negative charged surface: 117.773	Volume: 166.125
Hydrophobic surface: 235.099	Hydrophilic surface: 154.795

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02352362
NCID-ZINC01729242