MMsINC Database Search


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MMsINC code: MMs00974966

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC)c1cc2CCN(c2cc1)C(=O)C

InChI:

InChI=1/C19H22N2O3S/c1-3-20(14-16-7-5-4-6-8-16)25(23,24)18-9-10-19-17(13-18)11-12-21(19)15(2)22/h4-10,13H,3,11-12,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4822 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -3.68088	SlogP: 3.07277	Reactive groups: 0

Topological Properties
Globularity: 0.0596187	Sterimol/B1: 2.56514	Sterimol/B2: 2.57544	Sterimol/B3: 5.19245
Sterimol/B4: 6.75833	Sterimol/L: 17.9957

Surface and Volume Properties
Accessible surface: 589.66	Positive charged surface: 354.268	Negative charged surface: 235.392	Volume: 341.625
Hydrophobic surface: 482.652	Hydrophilic surface: 107.008

Pharmacophoric Properties
Hydrogen bond donors: 0	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.