MMsINC Database Search


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MMsINC code: MMs01612071

Type: Neutral
Formula: C₂₁H₁₉NO₆S

SMILES:

S(=O)(=O)(N1CCc2cc(ccc12)C(=O)COc1cc2OC(=O)C=Cc2cc1)CC

InChI:

InChI=1/C21H19NO6S/c1-2-29(25,26)22-10-9-15-11-16(4-7-18(15)22)19(23)13-27-17-6-3-14-5-8-21(24)28-20(14)12-17/h3-8,11-12H,2,9-10,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.035 kcal/mol

Physical Properties
Molecular Weight: 413.45 g/mol	logS: -5.34527	SlogP: 2.59267	Reactive groups: 0

Topological Properties
Globularity: 0.0149578	Sterimol/B1: 2.13946	Sterimol/B2: 2.4603	Sterimol/B3: 3.95036
Sterimol/B4: 8.12064	Sterimol/L: 20.6032

Surface and Volume Properties
Accessible surface: 659.505	Positive charged surface: 371.494	Negative charged surface: 288.011	Volume: 362.625
Hydrophobic surface: 474.041	Hydrophilic surface: 185.464

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.