MMsINC Database Search


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MMsINC code: MMs01174072

Type: Neutral
Formula: C₁₉H₂₄N₂O₃S

SMILES:

S1CCN(C(=O)\C=C\c2ccccc2)C12CCN(CC2)C(=O)COC

InChI:

InChI=1/C19H24N2O3S/c1-24-15-18(23)20-11-9-19(10-12-20)21(13-14-25-19)17(22)8-7-16-5-3-2-4-6-16/h2-8H,9-15H2,1H3/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=188.7 kcal/mol

Physical Properties
Molecular Weight: 360.478 g/mol	logS: -3.88912	SlogP: 2.2403	Reactive groups: 0

Topological Properties
Globularity: 0.0683723	Sterimol/B1: 2.60722	Sterimol/B2: 3.00559	Sterimol/B3: 4.63
Sterimol/B4: 9.59896	Sterimol/L: 17.3935

Surface and Volume Properties
Accessible surface: 614.794	Positive charged surface: 418.34	Negative charged surface: 196.454	Volume: 343.875
Hydrophobic surface: 529.863	Hydrophilic surface: 84.931

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.