MMsINC Database Search


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MMsINC code: MMs03129542

Type: Neutral
Formula: C₆H₁₁NO₂S

SMILES:

S1CC(NC1(C)C)C(O)=O

InChI:

InChI=1/C6H13NO2S/c1-6(2)7-4(3-10-6)5(8)9/h4,7H,3,10H2,1-2H3,(H,8,9)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2453 kcal/mol

Physical Properties
Molecular Weight: 161.225 g/mol	logS: -1.20442	SlogP: 0.5121	Reactive groups: 0

Topological Properties
Globularity: 0.251882	Sterimol/B1: 2.43635	Sterimol/B2: 2.51562	Sterimol/B3: 4.17962
Sterimol/B4: 4.8792	Sterimol/L: 10.4176

Surface and Volume Properties
Accessible surface: 339.308	Positive charged surface: 210.773	Negative charged surface: 128.534	Volume: 152
Hydrophobic surface: 194.268	Hydrophilic surface: 145.04

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.