MMsINC Database Search


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MMsINC code: MMs03032226

Type: Neutral
Formula: C₆H₁₁NO₂S

SMILES:

S1CCNC1(CC)C(O)=O

InChI:

InChI=1/C6H11NO2S/c1-2-6(5(8)9)7-3-4-10-6/h7H,2-4H2,1H3,(H,8,9)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5579 kcal/mol

Physical Properties
Molecular Weight: 161.225 g/mol	logS: -1.07898	SlogP: 0.5137	Reactive groups: 0

Topological Properties
Globularity: 0.234398	Sterimol/B1: 2.69524	Sterimol/B2: 3.27951	Sterimol/B3: 3.49981
Sterimol/B4: 4.97474	Sterimol/L: 9.28925

Surface and Volume Properties
Accessible surface: 324.522	Positive charged surface: 224.616	Negative charged surface: 99.9059	Volume: 149.25
Hydrophobic surface: 179.247	Hydrophilic surface: 145.275

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

MMs03032227
PUBCHEM-ZINC03643517