MMsINC Database Search


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MMsINC code: MMs01990959

Type: Neutral
Formula: C₁₈H₂₁N₃O₆S₂

SMILES:

S(=O)(=O)(N1CCN(S(=O)(=O)c2cc3OCCOc3cc2)CC1)c1ccc(N)cc1

InChI:

InChI=1/C18H21N3O6S2/c19-14-1-3-15(4-2-14)28(22,23)20-7-9-21(10-8-20)29(24,25)16-5-6-17-18(13-16)27-12-11-26-17/h1-6,13H,7-12,19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7167 kcal/mol

Physical Properties
Molecular Weight: 439.513 g/mol	logS: -3.12566	SlogP: 0.7352	Reactive groups: 0

Topological Properties
Globularity: 0.0415655	Sterimol/B1: 3.35875	Sterimol/B2: 4.07378	Sterimol/B3: 4.72741
Sterimol/B4: 5.00838	Sterimol/L: 20.5505

Surface and Volume Properties
Accessible surface: 645.105	Positive charged surface: 409.565	Negative charged surface: 235.541	Volume: 365.125
Hydrophobic surface: 455.738	Hydrophilic surface: 189.367

Pharmacophoric Properties
Hydrogen bond donors: 1	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.