MMsINC Database Search


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MMsINC code: MMs03812666

Type: Neutral
Formula: C₁₉H₂₄N₂O₂S

SMILES:

S(=O)(=O)(N(CC)C1CCN(C1)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C19H24N2O2S/c1-2-21(24(22,23)19-11-7-4-8-12-19)18-13-14-20(16-18)15-17-9-5-3-6-10-17/h3-12,18H,2,13-16H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8411 kcal/mol

Physical Properties
Molecular Weight: 344.479 g/mol	logS: -3.64205	SlogP: 3.2381	Reactive groups: 0

Topological Properties
Globularity: 0.14273	Sterimol/B1: 3.00272	Sterimol/B2: 3.38268	Sterimol/B3: 5.83685
Sterimol/B4: 6.20724	Sterimol/L: 15.7373

Surface and Volume Properties
Accessible surface: 569.339	Positive charged surface: 346.827	Negative charged surface: 222.512	Volume: 337.75
Hydrophobic surface: 495.059	Hydrophilic surface: 74.28

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs03812667
PUBCHEM-ZINC06594256