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MMsINC code: MMs00971069

Type: Neutral
Formula: C₁₇H₂₂N₂O₂S

SMILES:

S(CC(=O)NCCCC)C1=CC(=O)N(c2c1cccc2)CC

InChI:

InChI=1/C17H22N2O2S/c1-3-5-10-18-16(20)12-22-15-11-17(21)19(4-2)14-9-7-6-8-13(14)15/h6-9,11H,3-5,10,12H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0278 kcal/mol

Physical Properties
Molecular Weight: 318.441 g/mol	logS: -4.71061	SlogP: 3.0435	Reactive groups: 0

Topological Properties
Globularity: 0.0148497	Sterimol/B1: 2.61609	Sterimol/B2: 2.95715	Sterimol/B3: 3.70219
Sterimol/B4: 6.47187	Sterimol/L: 18.8618

Surface and Volume Properties
Accessible surface: 593.791	Positive charged surface: 389.038	Negative charged surface: 204.753	Volume: 313.75
Hydrophobic surface: 435.607	Hydrophilic surface: 158.184

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.