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MMsINC code: MMs02337353

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S

SMILES:

S(O)(=O)(=O)c1ccccc1\C=N\c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C17H20N2O3S/c1-3-19(4-2)16-11-9-15(10-12-16)18-13-14-7-5-6-8-17(14)23(20,21)22/h5-13H,3-4H2,1-2H3,(H,20,21,22)/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1642 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -3.94152	SlogP: 2.9644	Reactive groups: 0

Topological Properties
Globularity: 0.0654623	Sterimol/B1: 2.10187	Sterimol/B2: 3.55138	Sterimol/B3: 5.90595
Sterimol/B4: 5.93482	Sterimol/L: 16.3557

Surface and Volume Properties
Accessible surface: 583.68	Positive charged surface: 337.573	Negative charged surface: 246.108	Volume: 312.875
Hydrophobic surface: 405.971	Hydrophilic surface: 177.709

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02337354
NCID-ZINC01710107