MMsINC Database Search


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MMsINC code: MMs00171840

Type: Neutral
Formula: C₁₉H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N1Cc2c(CC1C(=O)NC)cccc2)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C19H22N2O5S/c1-20-19(22)16-10-13-6-4-5-7-14(13)12-21(16)27(23,24)15-8-9-17(25-2)18(11-15)26-3/h4-9,11,16H,10,12H2,1-3H3,(H,20,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.41 kcal/mol

Physical Properties
Molecular Weight: 390.46 g/mol	logS: -3.52354	SlogP: 1.83177	Reactive groups: 0

Topological Properties
Globularity: 0.279334	Sterimol/B1: 2.35261	Sterimol/B2: 4.70872	Sterimol/B3: 4.99861
Sterimol/B4: 11.1826	Sterimol/L: 13.1457

Surface and Volume Properties
Accessible surface: 597.647	Positive charged surface: 438.939	Negative charged surface: 158.707	Volume: 351.625
Hydrophobic surface: 501.862	Hydrophilic surface: 95.785

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.