MMsINC Database Search


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MMsINC code: MMs02300872

Type: Neutral
Formula: C₂₀H₂₈N₂O₆S₂

SMILES:

S(=O)(=O)(NC(C)C)c1ccc(OCCOc2ccc(S(=O)(=O)NC(C)C)cc2)cc1

InChI:

InChI=1/C20H28N2O6S2/c1-15(2)21-29(23,24)19-9-5-17(6-10-19)27-13-14-28-18-7-11-20(12-8-18)30(25,26)22-16(3)4/h5-12,15-16,21-22H,13-14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6589 kcal/mol

Physical Properties
Molecular Weight: 456.584 g/mol	logS: -4.26478	SlogP: 2.5178	Reactive groups: 0

Topological Properties
Globularity: 0.0280833	Sterimol/B1: 2.56791	Sterimol/B2: 3.79628	Sterimol/B3: 4.67341
Sterimol/B4: 6.02153	Sterimol/L: 22.8747

Surface and Volume Properties
Accessible surface: 740.578	Positive charged surface: 438.083	Negative charged surface: 302.496	Volume: 411.375
Hydrophobic surface: 493.847	Hydrophilic surface: 246.731

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.