MMsINC Database Search


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MMsINC code: MMs00441531

Type: Neutral
Formula: C₁₆H₁₉N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cccnc1)c1c(cccc1C)C)C

InChI:

InChI=1/C16H19N3O3S/c1-12-6-4-7-13(2)16(12)19(23(3,21)22)11-15(20)18-14-8-5-9-17-10-14/h4-10H,11H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.929 kcal/mol

Physical Properties
Molecular Weight: 333.412 g/mol	logS: -2.35767	SlogP: 2.10314	Reactive groups: 0

Topological Properties
Globularity: 0.204943	Sterimol/B1: 2.41876	Sterimol/B2: 3.65942	Sterimol/B3: 6.04704
Sterimol/B4: 6.4329	Sterimol/L: 13.7277

Surface and Volume Properties
Accessible surface: 545.346	Positive charged surface: 340.095	Negative charged surface: 205.252	Volume: 305.875
Hydrophobic surface: 451.202	Hydrophilic surface: 94.144

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