MMsINC Database Search


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MMsINC code: MMs01058666

Type: Neutral
Formula: C₁₇H₁₄N₄OS

SMILES:

S(C)c1nc(-c2ccccc2)c(cn1)C(=O)Nc1ccncc1

InChI:

InChI=1/C17H14N4OS/c1-23-17-19-11-14(15(21-17)12-5-3-2-4-6-12)16(22)20-13-7-9-18-10-8-13/h2-11H,1H3,(H,18,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5009 kcal/mol

Physical Properties
Molecular Weight: 322.392 g/mol	logS: -5.01791	SlogP: 3.5128	Reactive groups: 0

Topological Properties
Globularity: 0.0551558	Sterimol/B1: 2.68213	Sterimol/B2: 3.02385	Sterimol/B3: 3.41519
Sterimol/B4: 9.28162	Sterimol/L: 15.4263

Surface and Volume Properties
Accessible surface: 562.04	Positive charged surface: 350.874	Negative charged surface: 209.109	Volume: 298.75
Hydrophobic surface: 449.571	Hydrophilic surface: 112.469

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.