MMsINC Database Search


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MMsINC code: MMs03081053

Type: Ionized
Formula: C₆H₁₁N₂O₆S-

SMILES:

S(=O)(=O)([O-])CNC(=O)CCC([NH3+])C(=O)[O-]

InChI:

InChI=1/C6H12N2O6S/c7-4(6(10)11)1-2-5(9)8-3-15(12,13)14/h4H,1-3,7H2,(H,8,9)(H,10,11)(H,12,13,14)/p-1/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6966 kcal/mol

Physical Properties
Molecular Weight: 239.228 g/mol	logS: 0.43237	SlogP: -4.2541	Reactive groups: 0

Topological Properties
Globularity: 0.0544568	Sterimol/B1: 2.92941	Sterimol/B2: 2.99545	Sterimol/B3: 3.14142
Sterimol/B4: 4.20487	Sterimol/L: 14.503

Surface and Volume Properties
Accessible surface: 423.01	Positive charged surface: 213.647	Negative charged surface: 209.364	Volume: 181.75
Hydrophobic surface: 105.218	Hydrophilic surface: 317.792

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 5	Basic groups: 1
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:

MMs03081052
PUBCHEM-ZINC03872192