MMsINC Database Search


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MMsINC code: MMs01002242

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1Cc2c(CC1C(=O)NCc1ccccc1OC)cccc2)C

InChI:

InChI=1/C19H22N2O4S/c1-25-18-10-6-5-8-15(18)12-20-19(22)17-11-14-7-3-4-9-16(14)13-21(17)26(2,23)24/h3-10,17H,11-13H2,1-2H3,(H,20,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2506 kcal/mol

Physical Properties
Molecular Weight: 374.461 g/mol	logS: -3.4172	SlogP: 2.23067	Reactive groups: 0

Topological Properties
Globularity: 0.0675748	Sterimol/B1: 2.3484	Sterimol/B2: 3.53215	Sterimol/B3: 3.89422
Sterimol/B4: 7.15778	Sterimol/L: 16.7947

Surface and Volume Properties
Accessible surface: 574.793	Positive charged surface: 353.406	Negative charged surface: 221.387	Volume: 340.375
Hydrophobic surface: 485.839	Hydrophilic surface: 88.954

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.