MMsINC Database Search


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MMsINC code: MMs01990730

Type: Neutral
Formula: C₂₀H₂₄N₂O₇S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)COc1ccccc1O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C20H24N2O7S/c1-27-18-8-7-15(13-19(18)28-2)30(25,26)22-11-9-21(10-12-22)20(24)14-29-17-6-4-3-5-16(17)23/h3-8,13,23H,9-12,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.276 kcal/mol

Physical Properties
Molecular Weight: 436.485 g/mol	logS: -3.09739	SlogP: 1.3213	Reactive groups: 0

Topological Properties
Globularity: 0.0699068	Sterimol/B1: 1.969	Sterimol/B2: 2.99491	Sterimol/B3: 5.93607
Sterimol/B4: 8.23059	Sterimol/L: 19.156

Surface and Volume Properties
Accessible surface: 701.441	Positive charged surface: 485.562	Negative charged surface: 215.88	Volume: 384.625
Hydrophobic surface: 541.413	Hydrophilic surface: 160.028

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.