MMsINC Database Search


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MMsINC code: MMs00003988

Type: Neutral
Formula: C₈H₉N₂S+

SMILES:

Sc1[nH+]c2cc(ccc2[nH]1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.05135 kcal/mol

Physical Properties
Molecular Weight: 165.24 g/mol	logS: -3.87383	SlogP: 1.57912	Reactive groups: 0

Topological Properties
Globularity: 0.0230826	Sterimol/B1: 2.27653	Sterimol/B2: 2.54357	Sterimol/B3: 3.033
Sterimol/B4: 4.91046	Sterimol/L: 11.938

Surface and Volume Properties
Accessible surface: 358.359	Positive charged surface: 211.909	Negative charged surface: 146.45	Volume: 157
Hydrophobic surface: 217.689	Hydrophilic surface: 140.67

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

MMs00003989
ACROSORGANICS-ZINC00105202