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PUBCHEM-ZINC05138525

MMsINC code: MMs03210529

Type: Neutral
Formula: C₅H₁₁NO₂S

SMILES:

SCC(NCC)C(O)=O

InChI:

InChI=1/C5H11NO2S/c1-2-6-4(3-9)5(7)8/h4,6,9H,2-3H2,1H3,(H,7,8)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.7953 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 149.214 g/mol	logS: -0.66899	SlogP: -0.0211	Reactive groups: 1

Topological Properties
Globularity: 0.108274	Sterimol/B1: 2.49879	Sterimol/B2: 3.16127	Sterimol/B3: 4.45029
Sterimol/B4: 4.54201	Sterimol/L: 9.56991

Surface and Volume Properties
Accessible surface: 335.661	Positive charged surface: 219.807	Negative charged surface: 115.855	Volume: 140.375
Hydrophobic surface: 170.817	Hydrophilic surface: 164.844

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

MMs03210530
PUBCHEM-ZINC05138525