MMsINC Database Search


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MMsINC code: MMs02269573

Type: Neutral
Formula: C₆H₁₁NO₂S

SMILES:

S(CC(N)C(O)=O)CC=C

InChI:

InChI=1/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7458 kcal/mol

Physical Properties
Molecular Weight: 161.225 g/mol	logS: -0.76585	SlogP: 0.3175	Reactive groups: 0

Topological Properties
Globularity: 0.06089	Sterimol/B1: 2.67081	Sterimol/B2: 2.97091	Sterimol/B3: 3.49415
Sterimol/B4: 4.21909	Sterimol/L: 12.4142

Surface and Volume Properties
Accessible surface: 363.341	Positive charged surface: 225.267	Negative charged surface: 138.074	Volume: 153
Hydrophobic surface: 135.9	Hydrophilic surface: 227.441

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: no related molecules available.