MMsINC Database Search


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MMsINC code: MMs01573723

Type: Neutral
Formula: C₁₉H₂₂N₂O₆S

SMILES:

s1cccc1C(=O)Nc1cc(OC)c(OC)cc1C(OCC(=O)NCCC)=O

InChI:

InChI=1/C19H22N2O6S/c1-4-7-20-17(22)11-27-19(24)12-9-14(25-2)15(26-3)10-13(12)21-18(23)16-6-5-8-28-16/h5-6,8-10H,4,7,11H2,1-3H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4706 kcal/mol

Physical Properties
Molecular Weight: 406.459 g/mol	logS: -4.34558	SlogP: 2.7006	Reactive groups: 0

Topological Properties
Globularity: 0.0160178	Sterimol/B1: 2.69232	Sterimol/B2: 3.1369	Sterimol/B3: 7.38269
Sterimol/B4: 7.92699	Sterimol/L: 18.5778

Surface and Volume Properties
Accessible surface: 702.444	Positive charged surface: 486.102	Negative charged surface: 216.342	Volume: 369.25
Hydrophobic surface: 556.308	Hydrophilic surface: 146.136

Pharmacophoric Properties
Hydrogen bond donors: 2	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.