MMsINC Database Search


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MMsINC code: MMs01990218

Type: Neutral
Formula: C₁₄H₁₈N₂O₆S

SMILES:

S(O)(=O)(=O)CCN1CCN(CC1)C(=O)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C14H18N2O6S/c17-13(11-2-1-3-12(10-11)14(18)19)16-6-4-15(5-7-16)8-9-23(20,21)22/h1-3,10H,4-9H2,(H,18,19)(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5284 kcal/mol

Physical Properties
Molecular Weight: 342.372 g/mol	logS: -1.4617	SlogP: -0.5353	Reactive groups: 0

Topological Properties
Globularity: 0.0997367	Sterimol/B1: 2.39391	Sterimol/B2: 3.23085	Sterimol/B3: 6.00831
Sterimol/B4: 6.01858	Sterimol/L: 16.7086

Surface and Volume Properties
Accessible surface: 564.725	Positive charged surface: 338.069	Negative charged surface: 226.656	Volume: 289.125
Hydrophobic surface: 307.008	Hydrophilic surface: 257.717

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs01990219
IFLAB-ZINC02457085