MMsINC Database Search


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MMsINC code: MMs01308686

Type: Neutral
Formula: C₁₁H₁₃N₂S+

SMILES:

s1cccc1-c1n2CCCCc2[nH+]c1

InChI:

InChI=1/C11H12N2S/c1-2-6-13-9(8-12-11(13)5-1)10-4-3-7-14-10/h3-4,7-8H,1-2,5-6H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.0461 kcal/mol

Physical Properties
Molecular Weight: 205.305 g/mol	logS: -2.29568	SlogP: 2.63337	Reactive groups: 0

Topological Properties
Globularity: 0.0660516	Sterimol/B1: 2.76875	Sterimol/B2: 3.70501	Sterimol/B3: 3.92899
Sterimol/B4: 4.64487	Sterimol/L: 12.4387

Surface and Volume Properties
Accessible surface: 405.986	Positive charged surface: 286.949	Negative charged surface: 119.037	Volume: 200.25
Hydrophobic surface: 341.258	Hydrophilic surface: 64.728

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

MMs01308687
ENAMINE-ZINC03214023