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MMsINC code: MMs03159333

Type: Neutral
Formula: C₁₇H₂₂N₂O₃S

SMILES:

S1CC(N(C(=O)C)C1c1ccccc1O)C(=O)N1CCCCC1

InChI:

InChI=1/C17H22N2O3S/c1-12(20)19-14(16(22)18-9-5-2-6-10-18)11-23-17(19)13-7-3-4-8-15(13)21/h3-4,7-8,14,17,21H,2,5-6,9-11H2,1H3/t14-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.148 kcal/mol

Physical Properties
Molecular Weight: 334.44 g/mol	logS: -2.91261	SlogP: 2.4627	Reactive groups: 0

Topological Properties
Globularity: 0.175202	Sterimol/B1: 2.5465	Sterimol/B2: 2.81127	Sterimol/B3: 6.34009
Sterimol/B4: 6.56711	Sterimol/L: 14.4941

Surface and Volume Properties
Accessible surface: 537.272	Positive charged surface: 361.27	Negative charged surface: 176.001	Volume: 312
Hydrophobic surface: 437.637	Hydrophilic surface: 99.635

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.