MMsINC Database Search


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MMsINC code: MMs03927615

Type: Neutral
Formula: C₁₄H₁₂N₄OS

SMILES:

s1cccc1/C(=N\NC(=O)c1cc2[nH]cnc2cc1)/C

InChI:

InChI=1/C14H12N4OS/c1-9(13-3-2-6-20-13)17-18-14(19)10-4-5-11-12(7-10)16-8-15-11/h2-8H,1H3,(H,15,16)(H,18,19)/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0863 kcal/mol

Physical Properties
Molecular Weight: 284.343 g/mol	logS: -4.07068	SlogP: 2.7784	Reactive groups: 0

Topological Properties
Globularity: 0.00268959	Sterimol/B1: 2.11662	Sterimol/B2: 2.19265	Sterimol/B3: 2.51198
Sterimol/B4: 5.93831	Sterimol/L: 18.237

Surface and Volume Properties
Accessible surface: 509.93	Positive charged surface: 272.09	Negative charged surface: 237.84	Volume: 259
Hydrophobic surface: 397.134	Hydrophilic surface: 112.796

Pharmacophoric Properties
Hydrogen bond donors: 3	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.