MMsINC Database Search


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MMsINC code: MMs02944922

Type: Neutral
Formula: C₁₇H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NC(CC)C)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C17H22N2O3S/c1-4-13(2)18-17(20)12-19(3)23(21,22)16-10-9-14-7-5-6-8-15(14)11-16/h5-11,13H,4,12H2,1-3H3,(H,18,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.885 kcal/mol

Physical Properties
Molecular Weight: 334.44 g/mol	logS: -4.20508	SlogP: 2.375	Reactive groups: 0

Topological Properties
Globularity: 0.206582	Sterimol/B1: 3.19536	Sterimol/B2: 3.53153	Sterimol/B3: 5.48248
Sterimol/B4: 8.74969	Sterimol/L: 12.454

Surface and Volume Properties
Accessible surface: 555.482	Positive charged surface: 344.95	Negative charged surface: 203.345	Volume: 318.25
Hydrophobic surface: 432.767	Hydrophilic surface: 122.715

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.