MMsINC Database Search


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MMsINC code: MMs00404182

Type: Neutral
Formula: C₁₇H₂₂N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccncc1)c1cc(ccc1OCC)C(C)(C)C

InChI:

InChI=1/C17H22N2O3S/c1-5-22-15-7-6-13(17(2,3)4)12-16(15)23(20,21)19-14-8-10-18-11-9-14/h6-12H,5H2,1-4H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4806 kcal/mol

Physical Properties
Molecular Weight: 334.44 g/mol	logS: -4.18575	SlogP: 3.5786	Reactive groups: 0

Topological Properties
Globularity: 0.172695	Sterimol/B1: 2.36227	Sterimol/B2: 3.29604	Sterimol/B3: 4.89719
Sterimol/B4: 10.0233	Sterimol/L: 12.5439

Surface and Volume Properties
Accessible surface: 550.582	Positive charged surface: 357.912	Negative charged surface: 192.67	Volume: 315.5
Hydrophobic surface: 388.955	Hydrophilic surface: 161.627

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.