MMsINC Database Search


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MMsINC code: MMs02175373

Type: Neutral
Formula: C₉H₁₁N₂S+

SMILES:

s1c2ncccc2cc1C[NH2+]C

InChI:

InChI=1/C9H10N2S/c1-10-6-8-5-7-3-2-4-11-9(7)12-8/h2-5,10H,6H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.5444 kcal/mol

Physical Properties
Molecular Weight: 179.267 g/mol	logS: -2.2607	SlogP: 1.2559	Reactive groups: 0

Topological Properties
Globularity: 0.0402767	Sterimol/B1: 2.41053	Sterimol/B2: 3.39321	Sterimol/B3: 3.55882
Sterimol/B4: 3.79314	Sterimol/L: 12.795

Surface and Volume Properties
Accessible surface: 381.649	Positive charged surface: 265.996	Negative charged surface: 109.896	Volume: 176.625
Hydrophobic surface: 294.02	Hydrophilic surface: 87.629

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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

MMs02175374
MAYBRIDGE-ZINC05177578