MMsINC Database Search


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MMsINC code: MMs01507095

Type: Neutral
Formula: C₂₂H₂₆N₂O₆S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)COc1cc(C)c(cc1)C)c1cc2OCCOc2cc1

InChI:

InChI=1/C22H26N2O6S/c1-16-3-4-18(13-17(16)2)30-15-22(25)23-7-9-24(10-8-23)31(26,27)19-5-6-20-21(14-19)29-12-11-28-20/h3-6,13-14H,7-12,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.564 kcal/mol

Physical Properties
Molecular Weight: 446.524 g/mol	logS: -4.55602	SlogP: 1.98654	Reactive groups: 0

Topological Properties
Globularity: 0.066164	Sterimol/B1: 2.70345	Sterimol/B2: 3.81444	Sterimol/B3: 5.06297
Sterimol/B4: 7.29145	Sterimol/L: 21.2213

Surface and Volume Properties
Accessible surface: 716.225	Positive charged surface: 473.496	Negative charged surface: 242.729	Volume: 403.125
Hydrophobic surface: 600.336	Hydrophilic surface: 115.889

Pharmacophoric Properties
Hydrogen bond donors: 0	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.