MMsINC Database Search


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MMsINC code: MMs01990204

Type: Neutral
Formula: C₁₁H₂₀N₂O₆S

SMILES:

S(O)(=O)(=O)CCN1CCN(CC1)C(=O)CCCC(O)=O

InChI:

InChI=1/C11H20N2O6S/c14-10(2-1-3-11(15)16)13-6-4-12(5-7-13)8-9-20(17,18)19/h1-9H2,(H,15,16)(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.9544 kcal/mol

Physical Properties
Molecular Weight: 308.355 g/mol	logS: 0.31415	SlogP: -1.2924	Reactive groups: 0

Topological Properties
Globularity: 0.0385586	Sterimol/B1: 2.64281	Sterimol/B2: 3.12881	Sterimol/B3: 3.90699
Sterimol/B4: 5.69993	Sterimol/L: 18.2293

Surface and Volume Properties
Accessible surface: 535.908	Positive charged surface: 359.427	Negative charged surface: 176.481	Volume: 265.125
Hydrophobic surface: 279.423	Hydrophilic surface: 256.485

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

MMs01990205
IFLAB-ZINC02457070