MMsINC Database Search


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MMsINC code: MMs00210294

Type: Neutral
Formula: C₁₉H₂₃NO₄S

SMILES:

S(=O)(=O)(N1CCc2c(cc(OC)c(OC)c2)C1C)c1ccc(cc1)C

InChI:

InChI=1/C19H23NO4S/c1-13-5-7-16(8-6-13)25(21,22)20-10-9-15-11-18(23-3)19(24-4)12-17(15)14(20)2/h5-8,11-12,14H,9-10H2,1-4H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4005 kcal/mol

Physical Properties
Molecular Weight: 361.462 g/mol	logS: -4.1521	SlogP: 3.41569	Reactive groups: 0

Topological Properties
Globularity: 0.0511177	Sterimol/B1: 2.37645	Sterimol/B2: 5.03338	Sterimol/B3: 5.16782
Sterimol/B4: 5.38265	Sterimol/L: 17.9768

Surface and Volume Properties
Accessible surface: 599.638	Positive charged surface: 405.157	Negative charged surface: 194.481	Volume: 341.125
Hydrophobic surface: 510.052	Hydrophilic surface: 89.586

Pharmacophoric Properties
Hydrogen bond donors: 0	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.