MMsINC Database Search


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MMsINC code: MMs00095766

Type: Neutral
Formula: C₈H₈N₂S

SMILES:

s1c2cc(N)ccc2nc1C

InChI:

InChI=1/C8H8N2S/c1-5-10-7-3-2-6(9)4-8(7)11-5/h2-4H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0447 kcal/mol

Physical Properties
Molecular Weight: 164.232 g/mol	logS: -1.78316	SlogP: 2.18692	Reactive groups: 0

Topological Properties
Globularity: 0.010384	Sterimol/B1: 2.19195	Sterimol/B2: 2.51205	Sterimol/B3: 3.73626
Sterimol/B4: 4.22641	Sterimol/L: 11.6029

Surface and Volume Properties
Accessible surface: 348.704	Positive charged surface: 201.289	Negative charged surface: 147.416	Volume: 153.875
Hydrophobic surface: 264.247	Hydrophilic surface: 84.457

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.