MMsINC Database Search


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MMsINC code: MMs02368676

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1593 kcal/mol

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

Topological Properties
Globularity: 0.0838711	Sterimol/B1: 2.05921	Sterimol/B2: 2.94184	Sterimol/B3: 2.97049
Sterimol/B4: 5.73756	Sterimol/L: 11.7167

Surface and Volume Properties
Accessible surface: 357.395	Positive charged surface: 230.322	Negative charged surface: 127.073	Volume: 157.375
Hydrophobic surface: 171.331	Hydrophilic surface: 186.064

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.