MMsINC Database Search


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MMsINC code: MMs01752153

Type: Neutral
Formula: C₁₉H₁₆N₄OS

SMILES:

s1c2n(nc(c2cc1C(=O)NCc1ncccc1)C)-c1ccccc1

InChI:

InChI=1/C19H16N4OS/c1-13-16-11-17(18(24)21-12-14-7-5-6-10-20-14)25-19(16)23(22-13)15-8-3-2-4-9-15/h2-11H,12H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5477 kcal/mol

Physical Properties
Molecular Weight: 348.43 g/mol	logS: -5.07884	SlogP: 3.98682	Reactive groups: 0

Topological Properties
Globularity: 0.0393233	Sterimol/B1: 2.14175	Sterimol/B2: 3.296	Sterimol/B3: 3.99956
Sterimol/B4: 10.1072	Sterimol/L: 16.2041

Surface and Volume Properties
Accessible surface: 616.463	Positive charged surface: 339.674	Negative charged surface: 271.111	Volume: 327.5
Hydrophobic surface: 542.447	Hydrophilic surface: 74.016

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.