MMsINC Database Search


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MMsINC code: MMs00772587

Type: Neutral
Formula: C₁₇H₁₉N₃S

SMILES:

S=C(Nc1ccc(cc1)C)N\N=C(\CC)/c1ccccc1

InChI:

InChI=1/C17H19N3S/c1-3-16(14-7-5-4-6-8-14)19-20-17(21)18-15-11-9-13(2)10-12-15/h4-12H,3H2,1-2H3,(H2,18,20,21)/b19-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.071 kcal/mol

Physical Properties
Molecular Weight: 297.426 g/mol	logS: -5.45225	SlogP: 4.09572	Reactive groups: 0

Topological Properties
Globularity: 0.0327237	Sterimol/B1: 2.00471	Sterimol/B2: 2.53432	Sterimol/B3: 4.26038
Sterimol/B4: 7.91447	Sterimol/L: 17.2796

Surface and Volume Properties
Accessible surface: 573.144	Positive charged surface: 310.57	Negative charged surface: 262.574	Volume: 302.25
Hydrophobic surface: 461.554	Hydrophilic surface: 111.59

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.