MMsINC Database Search


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MMsINC code: MMs01507799

Type: Neutral
Formula: C₂₀H₂₂N₂O₆S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)\C=C\c1occc1)c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C20H22N2O6S/c1-2-27-20(24)16-5-8-18(9-6-16)29(25,26)22-13-11-21(12-14-22)19(23)10-7-17-4-3-15-28-17/h3-10,15H,2,11-14H2,1H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1614 kcal/mol

Physical Properties
Molecular Weight: 418.47 g/mol	logS: -4.24809	SlogP: 2.0026	Reactive groups: 0

Topological Properties
Globularity: 0.0547203	Sterimol/B1: 2.39909	Sterimol/B2: 3.53545	Sterimol/B3: 4.44465
Sterimol/B4: 9.03194	Sterimol/L: 20.0272

Surface and Volume Properties
Accessible surface: 693.571	Positive charged surface: 409.473	Negative charged surface: 284.097	Volume: 376
Hydrophobic surface: 538.886	Hydrophilic surface: 154.685

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: no related molecules available.