MMsINC Database Search


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MMsINC code: MMs01348399

Type: Neutral
Formula: C₁₇H₁₈N₄OS

SMILES:

s1cccc1C(NNC(=O)c1cc2nc(n(c2cc1)CC)C)=C

InChI:

InChI=1/C17H18N4OS/c1-4-21-12(3)18-14-10-13(7-8-15(14)21)17(22)20-19-11(2)16-6-5-9-23-16/h5-10,19H,2,4H2,1,3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3499 kcal/mol

Physical Properties
Molecular Weight: 326.424 g/mol	logS: -3.99786	SlogP: 3.59782	Reactive groups: 1

Topological Properties
Globularity: 0.0105881	Sterimol/B1: 2.06985	Sterimol/B2: 2.38406	Sterimol/B3: 3.57739
Sterimol/B4: 6.11839	Sterimol/L: 18.8831

Surface and Volume Properties
Accessible surface: 587.66	Positive charged surface: 299.675	Negative charged surface: 287.985	Volume: 311.75
Hydrophobic surface: 447.197	Hydrophilic surface: 140.463

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.