MMsINC Database Search


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MMsINC code: MMs00971115

Type: Neutral
Formula: C₁₉H₂₆N₂O₃S

SMILES:

S(CC(=O)NCCCOC(C)C)C1=CC(=O)N(c2c1cccc2)CC

InChI:

InChI=1/C19H26N2O3S/c1-4-21-16-9-6-5-8-15(16)17(12-19(21)23)25-13-18(22)20-10-7-11-24-14(2)3/h5-6,8-9,12,14H,4,7,10-11,13H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8794 kcal/mol

Physical Properties
Molecular Weight: 362.494 g/mol	logS: -4.66524	SlogP: 3.0585	Reactive groups: 0

Topological Properties
Globularity: 0.0174883	Sterimol/B1: 2.18234	Sterimol/B2: 2.42453	Sterimol/B3: 4.40747
Sterimol/B4: 7.97345	Sterimol/L: 21.1446

Surface and Volume Properties
Accessible surface: 678.477	Positive charged surface: 450.901	Negative charged surface: 227.575	Volume: 360.375
Hydrophobic surface: 493.87	Hydrophilic surface: 184.607

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.