MMsINC Database Search


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MMsINC code: MMs03156683

Type: Neutral
Formula: C₁₇H₁₉N₃S

SMILES:

S=C(Nc1ccccc1)N\N=C(\C)/c1ccc(cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.48 kcal/mol

Physical Properties
Molecular Weight: 297.426 g/mol	logS: -5.7657	SlogP: 3.95957	Reactive groups: 0

Topological Properties
Globularity: 0.029905	Sterimol/B1: 2.05283	Sterimol/B2: 2.60295	Sterimol/B3: 3.97322
Sterimol/B4: 7.06389	Sterimol/L: 17.47

Surface and Volume Properties
Accessible surface: 575.649	Positive charged surface: 321.075	Negative charged surface: 254.574	Volume: 300.5
Hydrophobic surface: 453.539	Hydrophilic surface: 122.11

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.