MMsINC Database Search


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MMsINC code: MMs00852965

Type: Neutral
Formula: C₁₇H₁₉N₃O₃S

SMILES:

S(=O)(=O)(NCc1ncccc1)c1cc2CC(N(c2cc1)C(=O)C)C

InChI:

InChI=1/C17H19N3O3S/c1-12-9-14-10-16(6-7-17(14)20(12)13(2)21)24(22,23)19-11-15-5-3-4-8-18-15/h3-8,10,12,19H,9,11H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6534 kcal/mol

Physical Properties
Molecular Weight: 345.423 g/mol	logS: -2.50008	SlogP: 2.12397	Reactive groups: 0

Topological Properties
Globularity: 0.136235	Sterimol/B1: 2.40593	Sterimol/B2: 3.39132	Sterimol/B3: 6.0417
Sterimol/B4: 6.54918	Sterimol/L: 16.2824

Surface and Volume Properties
Accessible surface: 582.842	Positive charged surface: 348.948	Negative charged surface: 233.894	Volume: 314.625
Hydrophobic surface: 427.45	Hydrophilic surface: 155.392

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.