MMsINC Database Search


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MMsINC code: MMs01274856

Type: Neutral
Formula: C₇H₆N₂S

SMILES:

S=C=Nc1nccc(c1)C

InChI:

InChI=1/C7H6N2S/c1-6-2-3-8-7(4-6)9-5-10/h2-4H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.0729 kcal/mol

Physical Properties
Molecular Weight: 150.205 g/mol	logS: -2.09551	SlogP: 2.12432	Reactive groups: 1

Topological Properties
Globularity: 0.0193519	Sterimol/B1: 2.33445	Sterimol/B2: 2.5122	Sterimol/B3: 2.90699
Sterimol/B4: 4.88394	Sterimol/L: 11.9017

Surface and Volume Properties
Accessible surface: 339.479	Positive charged surface: 180.71	Negative charged surface: 158.769	Volume: 142.625
Hydrophobic surface: 202.333	Hydrophilic surface: 137.146

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.