MMsINC Database Search


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MMsINC code: MMs03210202

Type: Ionized
Formula: C₆H₁₀NO₃S-

SMILES:

SCCC(NC(=O)C)C(=O)[O-]

InChI:

InChI=1/C6H11NO3S/c1-4(8)7-5(2-3-11)6(9)10/h5,11H,2-3H2,1H3,(H,7,8)(H,9,10)/p-1/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.324 kcal/mol

Physical Properties
Molecular Weight: 176.216 g/mol	logS: -1.21699	SlogP: -1.4391	Reactive groups: 1

Topological Properties
Globularity: 0.177528	Sterimol/B1: 2.62114	Sterimol/B2: 3.46795	Sterimol/B3: 3.84152
Sterimol/B4: 5.42566	Sterimol/L: 10.4082

Surface and Volume Properties
Accessible surface: 357.374	Positive charged surface: 183.645	Negative charged surface: 173.728	Volume: 156.25
Hydrophobic surface: 173.907	Hydrophilic surface: 183.467

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs03210201
PUBCHEM-ZINC05138203