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MMsINC code: MMs00056425

Type: Neutral
Formula: C₁₇H₂₂N₂O₃S

SMILES:

S1CC(N(C(=O)C)C12CCN(CC2)Cc1ccccc1)C(O)=O

InChI:

InChI=1/C17H22N2O3S/c1-13(20)19-15(16(21)22)12-23-17(19)7-9-18(10-8-17)11-14-5-3-2-4-6-14/h2-6,15H,7-12H2,1H3,(H,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=333.163 kcal/mol

Physical Properties
Molecular Weight: 334.44 g/mol	logS: -3.07517	SlogP: 2.2936	Reactive groups: 0

Topological Properties
Globularity: 0.134528	Sterimol/B1: 2.32384	Sterimol/B2: 2.51462	Sterimol/B3: 5.18775
Sterimol/B4: 6.37709	Sterimol/L: 15.3473

Surface and Volume Properties
Accessible surface: 529.794	Positive charged surface: 349.723	Negative charged surface: 180.07	Volume: 305.25
Hydrophobic surface: 414.906	Hydrophilic surface: 114.888

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00056426
APOLLO-ZINC03884039