MMsINC Database Search


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MMsINC code: MMs02472998

Type: Neutral
Formula: C₆H₁₃NO₃S

SMILES:

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

InChI:

InChI=1/C6H13NO3S/c1-2-3-11(10)4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8067 kcal/mol

Physical Properties
Molecular Weight: 179.24 g/mol	logS: -0.06737	SlogP: -0.443	Reactive groups: 0

Topological Properties
Globularity: 0.073768	Sterimol/B1: 2.57779	Sterimol/B2: 3.10896	Sterimol/B3: 3.93207
Sterimol/B4: 4.02778	Sterimol/L: 12.5954

Surface and Volume Properties
Accessible surface: 377.477	Positive charged surface: 262.143	Negative charged surface: 115.334	Volume: 161
Hydrophobic surface: 181.277	Hydrophilic surface: 196.2

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.