MMsINC Database Search


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MMsINC code: MMs01177242

Type: Neutral
Formula: C₁₆H₂₂N₂O₃S

SMILES:

S1CC(N(C(=O)c2ccccc2)C1CC)C(=O)NCCOC

InChI:

InChI=1/C16H22N2O3S/c1-3-14-18(16(20)12-7-5-4-6-8-12)13(11-22-14)15(19)17-9-10-21-2/h4-8,13-14H,3,9-11H2,1-2H3,(H,17,19)/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=190.948 kcal/mol

Physical Properties
Molecular Weight: 322.429 g/mol	logS: -3.29066	SlogP: 1.7429	Reactive groups: 0

Topological Properties
Globularity: 0.0826798	Sterimol/B1: 2.33817	Sterimol/B2: 2.51293	Sterimol/B3: 5.38434
Sterimol/B4: 7.56382	Sterimol/L: 16.9407

Surface and Volume Properties
Accessible surface: 561.507	Positive charged surface: 387.643	Negative charged surface: 173.864	Volume: 306.125
Hydrophobic surface: 446.869	Hydrophilic surface: 114.638

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.