MMsINC Database Search


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MMsINC code: MMs01057110

Type: Neutral
Formula: C₁₇H₂₂N₂O₃S

SMILES:

S1CCOC(C)=C1C(=O)Nc1ccc(cc1)CC(=O)NC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3188 kcal/mol

Physical Properties
Molecular Weight: 334.44 g/mol	logS: -4.25485	SlogP: 2.68707	Reactive groups: 0

Topological Properties
Globularity: 0.0344991	Sterimol/B1: 2.01971	Sterimol/B2: 3.47854	Sterimol/B3: 3.6176
Sterimol/B4: 6.40829	Sterimol/L: 19.6332

Surface and Volume Properties
Accessible surface: 611.115	Positive charged surface: 421.021	Negative charged surface: 190.093	Volume: 319.625
Hydrophobic surface: 467.813	Hydrophilic surface: 143.302

Pharmacophoric Properties
Hydrogen bond donors: 2	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.