MMsINC Database Search


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MMsINC code: MMs03230769

Type: Neutral
Formula: C₁₇H₁₉N₃S

SMILES:

S=C(Nc1ccc(cc1)C)N\N=C(\C)/c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.03 kcal/mol

Physical Properties
Molecular Weight: 297.426 g/mol	logS: -5.7244	SlogP: 4.01404	Reactive groups: 0

Topological Properties
Globularity: 0.0176674	Sterimol/B1: 2.43209	Sterimol/B2: 2.6355	Sterimol/B3: 3.04074
Sterimol/B4: 7.65443	Sterimol/L: 17.9521

Surface and Volume Properties
Accessible surface: 574.025	Positive charged surface: 318.654	Negative charged surface: 255.371	Volume: 301.875
Hydrophobic surface: 477.824	Hydrophilic surface: 96.201

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.