MMsINC Database Search


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MMsINC code: MMs00333694

Type: Neutral
Formula: C₁₇H₁₆N₄OS

SMILES:

s1cc(nc1Nc1ccc(cc1)C)C(=O)NCc1ncccc1

InChI:

InChI=1/C17H16N4OS/c1-12-5-7-13(8-6-12)20-17-21-15(11-23-17)16(22)19-10-14-4-2-3-9-18-14/h2-9,11H,10H2,1H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2888 kcal/mol

Physical Properties
Molecular Weight: 324.408 g/mol	logS: -3.91222	SlogP: 3.78652	Reactive groups: 0

Topological Properties
Globularity: 0.0335177	Sterimol/B1: 3.48631	Sterimol/B2: 3.70817	Sterimol/B3: 4.0919
Sterimol/B4: 5.97678	Sterimol/L: 18.0769

Surface and Volume Properties
Accessible surface: 599.203	Positive charged surface: 360.689	Negative charged surface: 238.514	Volume: 305.625
Hydrophobic surface: 491.404	Hydrophilic surface: 107.799

Pharmacophoric Properties
Hydrogen bond donors: 2	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.