MMsINC Database Search


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MMsINC code: MMs03023678

Type: Neutral
Formula: C₁₂H₁₁N₃S

SMILES:

s1cncc1-c1nc2c(n1CC)cccc2

InChI:

InChI=1/C12H11N3S/c1-2-15-10-6-4-3-5-9(10)14-12(15)11-7-13-8-16-11/h3-8H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8314 kcal/mol

Physical Properties
Molecular Weight: 229.307 g/mol	logS: -3.54989	SlogP: 3.4461	Reactive groups: 0

Topological Properties
Globularity: 0.0466694	Sterimol/B1: 2.08345	Sterimol/B2: 2.47316	Sterimol/B3: 3.76557
Sterimol/B4: 6.86328	Sterimol/L: 13.3943

Surface and Volume Properties
Accessible surface: 426.131	Positive charged surface: 272.974	Negative charged surface: 153.157	Volume: 216.25
Hydrophobic surface: 333.34	Hydrophilic surface: 92.791

Pharmacophoric Properties
Hydrogen bond donors: 0	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.