MMsINC Database Search


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MMsINC code: MMs02219566

Type: Neutral
Formula: C₇H₆N₂S

SMILES:

s1cc(N)c2cccnc12

InChI:

InChI=1/C7H6N2S/c8-6-4-10-7-5(6)2-1-3-9-7/h1-4H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2246 kcal/mol

Physical Properties
Molecular Weight: 150.205 g/mol	logS: -2.11255	SlogP: 1.8785	Reactive groups: 0

Topological Properties
Globularity: 2.69699e-07	Sterimol/B1: 2.18325	Sterimol/B2: 2.18675	Sterimol/B3: 2.76849
Sterimol/B4: 5.46515	Sterimol/L: 9.8004

Surface and Volume Properties
Accessible surface: 308.667	Positive charged surface: 168.932	Negative charged surface: 133.912	Volume: 135.25
Hydrophobic surface: 227.081	Hydrophilic surface: 81.586

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.