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NCID-ZINC05579271

MMsINC code: MMs02477532

Type: Neutral
Formula: C₆H₉NO₂S

SMILES:

SCC(NCC#C)C(O)=O

InChI:

InChI=1/C6H9NO2S/c1-2-3-7-5(4-10)6(8)9/h1,5,7,10H,3-4H2,(H,8,9)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.2578 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 159.209 g/mol	logS: -1.26043	SlogP: -0.407792	Reactive groups: 1

Topological Properties
Globularity: 0.104438	Sterimol/B1: 2.3729	Sterimol/B2: 3.53078	Sterimol/B3: 4.41937
Sterimol/B4: 4.51605	Sterimol/L: 10.6863

Surface and Volume Properties
Accessible surface: 359.43	Positive charged surface: 184.152	Negative charged surface: 175.278	Volume: 150.875
Hydrophobic surface: 187.779	Hydrophilic surface: 171.651

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

MMs02477533
NCID-ZINC05579271