MMsINC Database Search


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MMsINC code: MMs00009983

Type: Neutral
Formula: C₆H₁₃NO₂S

SMILES:

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

InChI:

InChI=1/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.4729 kcal/mol

Physical Properties
Molecular Weight: 163.241 g/mol	logS: -0.7986	SlogP: 0.5415	Reactive groups: 0

Topological Properties
Globularity: 0.058144	Sterimol/B1: 2.59461	Sterimol/B2: 3.00805	Sterimol/B3: 3.17961
Sterimol/B4: 4.03094	Sterimol/L: 12.7419

Surface and Volume Properties
Accessible surface: 375.85	Positive charged surface: 260.047	Negative charged surface: 115.803	Volume: 158.375
Hydrophobic surface: 175.867	Hydrophilic surface: 199.983

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.