MMsINC Database Search


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MMsINC code: MMs03514319

Type: Neutral
Formula: C₇H₁₃NO₂S

SMILES:

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

InChI:

InChI=1/C7H13NO2S/c1-5(2)10-7(9)6-3-11-4-8-6/h5-6,8H,3-4H2,1-2H3/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7792 kcal/mol

Physical Properties
Molecular Weight: 175.252 g/mol	logS: -1.26629	SlogP: 0.6005	Reactive groups: 0

Topological Properties
Globularity: 0.0684486	Sterimol/B1: 2.27508	Sterimol/B2: 2.61811	Sterimol/B3: 3.32019
Sterimol/B4: 5.00442	Sterimol/L: 11.7469

Surface and Volume Properties
Accessible surface: 381.874	Positive charged surface: 258.378	Negative charged surface: 123.497	Volume: 169.25
Hydrophobic surface: 220.48	Hydrophilic surface: 161.394

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.