MMsINC Database Search


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MMsINC code: MMs01489128

Type: Neutral
Formula: C₁₅H₁₈N₂O₄S

SMILES:

S1(=O)(=O)CC(N(C(=O)COc2ccccc2C#N)CC)CC1

InChI:

InChI=1/C15H18N2O4S/c1-2-17(13-7-8-22(19,20)11-13)15(18)10-21-14-6-4-3-5-12(14)9-16/h3-6,13H,2,7-8,10-11H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0395 kcal/mol

Physical Properties
Molecular Weight: 322.385 g/mol	logS: -2.64176	SlogP: 0.972684	Reactive groups: 0

Topological Properties
Globularity: 0.0677401	Sterimol/B1: 2.53504	Sterimol/B2: 2.57545	Sterimol/B3: 4.51724
Sterimol/B4: 8.82646	Sterimol/L: 15.8296

Surface and Volume Properties
Accessible surface: 548.331	Positive charged surface: 304.166	Negative charged surface: 244.166	Volume: 293.625
Hydrophobic surface: 360.807	Hydrophilic surface: 187.524

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.