MMsINC Database Search


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MMsINC code: MMs01621549

Type: Neutral
Formula: C₁₉H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(=O)NCCc1ccccc1

InChI:

InChI=1/C19H24N2O3S/c1-3-21(4-2)25(23,24)18-12-10-17(11-13-18)19(22)20-15-14-16-8-6-5-7-9-16/h5-13H,3-4,14-15H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3941 kcal/mol

Physical Properties
Molecular Weight: 360.478 g/mol	logS: -3.92836	SlogP: 2.68957	Reactive groups: 0

Topological Properties
Globularity: 0.0429294	Sterimol/B1: 2.55126	Sterimol/B2: 3.37431	Sterimol/B3: 4.51796
Sterimol/B4: 6.62201	Sterimol/L: 20.3342

Surface and Volume Properties
Accessible surface: 637.745	Positive charged surface: 376.299	Negative charged surface: 261.446	Volume: 351
Hydrophobic surface: 501.127	Hydrophilic surface: 136.618

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.