MMsINC Database Search


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MMsINC code: MMs02274308

Type: Neutral
Formula: C₆H₁₁NO₂S

SMILES:

S(CCC(N)C(O)=O)C=C

InChI:

InChI=1/C6H11NO2S/c1-2-10-4-3-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.6541 kcal/mol

Physical Properties
Molecular Weight: 161.225 g/mol	logS: -0.73437	SlogP: 0.6651	Reactive groups: 0

Topological Properties
Globularity: 0.0575709	Sterimol/B1: 2.68828	Sterimol/B2: 2.94096	Sterimol/B3: 3.05601
Sterimol/B4: 3.99632	Sterimol/L: 12.6854

Surface and Volume Properties
Accessible surface: 365.948	Positive charged surface: 217.172	Negative charged surface: 148.776	Volume: 152.875
Hydrophobic surface: 149.298	Hydrophilic surface: 216.65

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.