MMsINC Database Search


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MMsINC code: MMs02409058

Type: Neutral
Formula: C₆H₁₃NO₃S

SMILES:

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

InChI:

InChI=1/C6H13NO3S/c1-2-11(10)4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.2334 kcal/mol

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

Topological Properties
Globularity: 0.0573943	Sterimol/B1: 2.60062	Sterimol/B2: 3.16516	Sterimol/B3: 3.43601
Sterimol/B4: 3.91488	Sterimol/L: 12.7026

Surface and Volume Properties
Accessible surface: 380.111	Positive charged surface: 268.844	Negative charged surface: 111.267	Volume: 162.875
Hydrophobic surface: 183.674	Hydrophilic surface: 196.437

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.