MMsINC Database Search


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MMsINC code: MMs02368677

Type: Neutral
Formula: C₆H₁₃NO₂S

SMILES:

S(CC(C(N)C(O)=O)C)C

InChI:

InChI=1/C6H13NO2S/c1-4(3-10-2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(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)=30.4633 kcal/mol

Physical Properties
Molecular Weight: 163.241 g/mol	logS: -0.67316	SlogP: 0.3974	Reactive groups: 0

Topological Properties
Globularity: 0.162585	Sterimol/B1: 2.24722	Sterimol/B2: 2.37502	Sterimol/B3: 4.29516
Sterimol/B4: 4.84103	Sterimol/L: 11.6313

Surface and Volume Properties
Accessible surface: 358.269	Positive charged surface: 225.735	Negative charged surface: 132.534	Volume: 156.375
Hydrophobic surface: 174.081	Hydrophilic surface: 184.188

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: no related molecules available.