MMsINC Database Search


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MMsINC code: MMs00978459

Type: Neutral
Formula: C₁₇H₂₂N₂O₃S

SMILES:

S(CC(=O)NCCCOCC)C1=CC(=O)N(c2c1cccc2)C

InChI:

InChI=1/C17H22N2O3S/c1-3-22-10-6-9-18-16(20)12-23-15-11-17(21)19(2)14-8-5-4-7-13(14)15/h4-5,7-8,11H,3,6,9-10,12H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1822 kcal/mol

Physical Properties
Molecular Weight: 334.44 g/mol	logS: -4.01082	SlogP: 2.2799	Reactive groups: 0

Topological Properties
Globularity: 0.00752406	Sterimol/B1: 2.37641	Sterimol/B2: 2.38439	Sterimol/B3: 3.97725
Sterimol/B4: 6.11124	Sterimol/L: 21.3498

Surface and Volume Properties
Accessible surface: 625.935	Positive charged surface: 435.832	Negative charged surface: 190.103	Volume: 325.25
Hydrophobic surface: 478.661	Hydrophilic surface: 147.274

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.