MMsINC Database Search


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MMsINC code: MMs02291360

Type: Neutral
Formula: C₁₄H₁₄N₄OS

SMILES:

S(Cc1ccccc1)CCOc1ncnc2[nH]cnc12

InChI:

InChI=1/C14H14N4OS/c1-2-4-11(5-3-1)8-20-7-6-19-14-12-13(16-9-15-12)17-10-18-14/h1-5,9-10H,6-8H2,(H,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2276 kcal/mol

Physical Properties
Molecular Weight: 286.359 g/mol	logS: -4.59336	SlogP: 2.9315	Reactive groups: 0

Topological Properties
Globularity: 0.0361914	Sterimol/B1: 3.61704	Sterimol/B2: 3.62494	Sterimol/B3: 4.2718
Sterimol/B4: 4.6706	Sterimol/L: 18.4472

Surface and Volume Properties
Accessible surface: 547.206	Positive charged surface: 384.689	Negative charged surface: 162.517	Volume: 268.25
Hydrophobic surface: 386.595	Hydrophilic surface: 160.611

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.