MMsINC Database Search


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MMsINC code: MMs01676096

Type: Neutral
Formula: C₁₂H₁₀N₄OS

SMILES:

s1cc(nc1NC(=O)c1cc2nc[nH]c2cc1)C

InChI:

InChI=1/C12H10N4OS/c1-7-5-18-12(15-7)16-11(17)8-2-3-9-10(4-8)14-6-13-9/h2-6H,1H3,(H,13,14)(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5699 kcal/mol

Physical Properties
Molecular Weight: 258.305 g/mol	logS: -3.55933	SlogP: 2.58012	Reactive groups: 0

Topological Properties
Globularity: 0.00328801	Sterimol/B1: 2.18765	Sterimol/B2: 2.51229	Sterimol/B3: 3.22459
Sterimol/B4: 4.84595	Sterimol/L: 16.5331

Surface and Volume Properties
Accessible surface: 467.135	Positive charged surface: 274.788	Negative charged surface: 192.346	Volume: 227.625
Hydrophobic surface: 344.373	Hydrophilic surface: 122.762

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.