MMsINC Database Search


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MMsINC code: MMs01483070

Type: Neutral
Formula: C₂₂H₂₁NO₆S

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)C(OCC1=CC(Oc2c1cc1CCCc1c2)=O)=O

InChI:

InChI=1/C22H21NO6S/c1-23(2)30(26,27)18-8-4-7-16(9-18)22(25)28-13-17-12-21(24)29-20-11-15-6-3-5-14(15)10-19(17)20/h4,7-12H,3,5-6,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7815 kcal/mol

Physical Properties
Molecular Weight: 427.477 g/mol	logS: -6.23124	SlogP: 2.58494	Reactive groups: 0

Topological Properties
Globularity: 0.0224306	Sterimol/B1: 2.28495	Sterimol/B2: 2.8024	Sterimol/B3: 4.51684
Sterimol/B4: 8.75762	Sterimol/L: 20.1361

Surface and Volume Properties
Accessible surface: 685.763	Positive charged surface: 417.177	Negative charged surface: 268.587	Volume: 380.875
Hydrophobic surface: 521.625	Hydrophilic surface: 164.138

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.