MMsINC Database Search


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MMsINC code: MMs00059467

Type: Neutral
Formula: C₁₇H₁₉N₃S

SMILES:

S=C(Nc1cc(ccc1)C)N\N=C(/CC)\c1ccccc1

InChI:

InChI=1/C17H19N3S/c1-3-16(14-9-5-4-6-10-14)19-20-17(21)18-15-11-7-8-13(2)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)=112.689 kcal/mol

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

Topological Properties
Globularity: 0.0597932	Sterimol/B1: 2.10024	Sterimol/B2: 2.52761	Sterimol/B3: 5.04866
Sterimol/B4: 7.69573	Sterimol/L: 16.0446

Surface and Volume Properties
Accessible surface: 572.474	Positive charged surface: 325.373	Negative charged surface: 247.101	Volume: 302.875
Hydrophobic surface: 460.726	Hydrophilic surface: 111.748

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.