MMsINC Database Search


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MMsINC code: MMs02108496

Type: Neutral
Formula: C₁₆H₁₄N₄OS

SMILES:

s1cccc1-c1nc(ncc1)NC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C16H14N4OS/c1-11-4-6-12(7-5-11)18-16(21)20-15-17-9-8-13(19-15)14-3-2-10-22-14/h2-10H,1H3,(H2,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0648 kcal/mol

Physical Properties
Molecular Weight: 310.381 g/mol	logS: -5.2483	SlogP: 4.15752	Reactive groups: 0

Topological Properties
Globularity: 0.00972391	Sterimol/B1: 2.63088	Sterimol/B2: 2.66608	Sterimol/B3: 4.32182
Sterimol/B4: 4.58016	Sterimol/L: 19.4161

Surface and Volume Properties
Accessible surface: 560.915	Positive charged surface: 324.298	Negative charged surface: 236.617	Volume: 287.5
Hydrophobic surface: 465.001	Hydrophilic surface: 95.914

Pharmacophoric Properties
Hydrogen bond donors: 2	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.