MMsINC Database Search


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MMsINC code: MMs02769054

Type: Neutral
Formula: C₁₇H₁₈N₄OS

SMILES:

S=C(Nc1ccccc1)N\N=C(/C)\c1cc(NC(=O)C)ccc1

InChI:

InChI=1/C17H18N4OS/c1-12(14-7-6-10-16(11-14)18-13(2)22)20-21-17(23)19-15-8-4-3-5-9-15/h3-11H,1-2H3,(H,18,22)(H2,19,21,23)/b20-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.59 kcal/mol

Physical Properties
Molecular Weight: 326.424 g/mol	logS: -4.98601	SlogP: 3.3556	Reactive groups: 0

Topological Properties
Globularity: 0.067529	Sterimol/B1: 2.12098	Sterimol/B2: 3.17438	Sterimol/B3: 4.83688
Sterimol/B4: 7.24011	Sterimol/L: 18.6687

Surface and Volume Properties
Accessible surface: 600.774	Positive charged surface: 333.896	Negative charged surface: 266.878	Volume: 311.75
Hydrophobic surface: 458.042	Hydrophilic surface: 142.732

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.