MMsINC Database Search


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MMsINC code: MMs02680739

Type: Neutral
Formula: C₁₂H₁₄N₄S

SMILES:

S(CCc1ccccc1)c1nc(N)cc(n1)N

InChI:

InChI=1/C12H14N4S/c13-10-8-11(14)16-12(15-10)17-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H4,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.75839 kcal/mol

Physical Properties
Molecular Weight: 246.338 g/mol	logS: -3.80453	SlogP: 1.97577	Reactive groups: 0

Topological Properties
Globularity: 0.0607378	Sterimol/B1: 3.60453	Sterimol/B2: 3.6172	Sterimol/B3: 3.61783
Sterimol/B4: 5.23734	Sterimol/L: 15.3028

Surface and Volume Properties
Accessible surface: 493.003	Positive charged surface: 305.616	Negative charged surface: 187.387	Volume: 235.375
Hydrophobic surface: 273.143	Hydrophilic surface: 219.86

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.