MMsINC Database Search


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MMsINC code: MMs03177296

Type: Neutral
Formula: C₆H₁₁NO₂S

SMILES:

S1CCC(N(C1)C)C(O)=O

InChI:

InChI=1/C6H11NO2S/c1-7-4-10-3-2-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.702 kcal/mol

Physical Properties
Molecular Weight: 161.225 g/mol	logS: -0.53226	SlogP: 0.4658	Reactive groups: 0

Topological Properties
Globularity: 0.184473	Sterimol/B1: 2.9401	Sterimol/B2: 3.0192	Sterimol/B3: 3.06899
Sterimol/B4: 5.01256	Sterimol/L: 8.79106

Surface and Volume Properties
Accessible surface: 327.808	Positive charged surface: 227.77	Negative charged surface: 100.038	Volume: 146.375
Hydrophobic surface: 189.156	Hydrophilic surface: 138.652

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03177297
PUBCHEM-ZINC04831605