MMsINC Database Search


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MMsINC code: MMs03201376

Type: Neutral
Formula: C₅H₁₁NO₂S

SMILES:

SCC(N)CCC(O)=O

InChI:

InChI=1/C5H11NO2S/c6-4(3-9)1-2-5(7)8/h4,9H,1-3,6H2,(H,7,8)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.13307 kcal/mol

Physical Properties
Molecular Weight: 149.214 g/mol	logS: -0.34989	SlogP: 0.1083	Reactive groups: 1

Topological Properties
Globularity: 0.0854051	Sterimol/B1: 2.58414	Sterimol/B2: 2.64977	Sterimol/B3: 3.02274
Sterimol/B4: 3.97937	Sterimol/L: 12.0347

Surface and Volume Properties
Accessible surface: 334.604	Positive charged surface: 219.859	Negative charged surface: 114.745	Volume: 138.375
Hydrophobic surface: 141.993	Hydrophilic surface: 192.611

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.