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MMsINC code: MMs00319110

Type: Neutral
Formula: C₁₁H₁₂NS₂+

SMILES:

s1cccc1C1[NH2+]CCc2sccc12

InChI:

InChI=1/C11H11NS2/c1-2-10(13-6-1)11-8-4-7-14-9(8)3-5-12-11/h1-2,4,6-7,11-12H,3,5H2/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.4416 kcal/mol

Physical Properties
Molecular Weight: 222.356 g/mol	logS: -2.6661	SlogP: 2.11397	Reactive groups: 0

Topological Properties
Globularity: 0.15475	Sterimol/B1: 3.35598	Sterimol/B2: 3.83478	Sterimol/B3: 4.08913
Sterimol/B4: 5.71939	Sterimol/L: 11.6045

Surface and Volume Properties
Accessible surface: 407.127	Positive charged surface: 229.262	Negative charged surface: 177.865	Volume: 208.375
Hydrophobic surface: 371.467	Hydrophilic surface: 35.66

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

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

MMs00319111
ASINEX-ZINC04218456