MMsINC Database Search


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MMsINC code: MMs02818721

Type: Neutral
Formula: C₁₁H₁₀N₂S

SMILES:

S(Cc1cccnc1)c1ncccc1

InChI:

InChI=1/C11H10N2S/c1-2-7-13-11(5-1)14-9-10-4-3-6-12-8-10/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8191 kcal/mol

Physical Properties
Molecular Weight: 202.281 g/mol	logS: -1.96916	SlogP: 3.0353	Reactive groups: 0

Topological Properties
Globularity: 0.0686751	Sterimol/B1: 2.96888	Sterimol/B2: 3.53266	Sterimol/B3: 3.67803
Sterimol/B4: 4.77501	Sterimol/L: 14.3595

Surface and Volume Properties
Accessible surface: 416.276	Positive charged surface: 275.305	Negative charged surface: 140.971	Volume: 197.875
Hydrophobic surface: 355.029	Hydrophilic surface: 61.247

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.