MMsINC Database Search


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MMsINC code: MMs00003884

Type: Neutral
Formula: C₆H₁₁NO₂S

SMILES:

S1CC(NC1CC)C(O)=O

InChI:

InChI=1/C6H11NO2S/c1-2-5-7-4(3-10-5)6(8)9/h4-5,7H,2-3H2,1H3,(H,8,9)/t4-,5+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.0543 kcal/mol

Physical Properties
Molecular Weight: 161.225 g/mol	logS: -0.90375	SlogP: 0.5121	Reactive groups: 0

Topological Properties
Globularity: 0.0841874	Sterimol/B1: 2.83635	Sterimol/B2: 3.049	Sterimol/B3: 3.58731
Sterimol/B4: 3.62139	Sterimol/L: 11.7171

Surface and Volume Properties
Accessible surface: 341.45	Positive charged surface: 225.258	Negative charged surface: 116.192	Volume: 148.875
Hydrophobic surface: 168.363	Hydrophilic surface: 173.087

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00003885
ACROSORGANICS-ZINC00086734