MMsINC Database Search


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MMsINC code: MMs02075465

Type: Neutral
Formula: C₁₈H₁₈N₂O₃S

SMILES:

S(=O)(=O)(Nc1cc2c3N(CCCc3c1)C(=O)C2C)c1ccccc1

InChI:

InChI=1/C18H18N2O3S/c1-12-16-11-14(19-24(22,23)15-7-3-2-4-8-15)10-13-6-5-9-20(17(13)16)18(12)21/h2-4,7-8,10-12,19H,5-6,9H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8617 kcal/mol

Physical Properties
Molecular Weight: 342.419 g/mol	logS: -3.9141	SlogP: 2.88367	Reactive groups: 0

Topological Properties
Globularity: 0.237683	Sterimol/B1: 2.18691	Sterimol/B2: 4.57693	Sterimol/B3: 4.7944
Sterimol/B4: 8.20109	Sterimol/L: 12.8768

Surface and Volume Properties
Accessible surface: 550.091	Positive charged surface: 329.877	Negative charged surface: 220.214	Volume: 308.25
Hydrophobic surface: 409.529	Hydrophilic surface: 140.562

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.