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APOLLO-ZINC04280685

MMsINC code: MMs00058025

Type: Neutral
Formula: C₄H₉NO₂S

SMILES:

SCC(NC)C(O)=O

InChI:

InChI=1/C4H9NO2S/c1-5-3(2-8)4(6)7/h3,5,8H,2H2,1H3,(H,6,7)/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4544 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 135.187 g/mol	logS: -0.34178	SlogP: -0.4112	Reactive groups: 1

Topological Properties
Globularity: 0.142066	Sterimol/B1: 2.66165	Sterimol/B2: 2.83003	Sterimol/B3: 3.32131
Sterimol/B4: 5.60081	Sterimol/L: 8.68585

Surface and Volume Properties
Accessible surface: 305.686	Positive charged surface: 208.495	Negative charged surface: 97.1909	Volume: 123.25
Hydrophobic surface: 154.192	Hydrophilic surface: 151.494

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

MMs00058026
APOLLO-ZINC04280685