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MMsINC code: MMs00319131

Type: Neutral
Formula: C₁₃H₁₄NS+

SMILES:

s1c2c(cc1)C([NH2+]CC2)c1ccccc1

InChI:

InChI=1/C13H13NS/c1-2-4-10(5-3-1)13-11-7-9-15-12(11)6-8-14-13/h1-5,7,9,13-14H,6,8H2/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2145 kcal/mol

Physical Properties
Molecular Weight: 216.328 g/mol	logS: -2.85943	SlogP: 2.05247	Reactive groups: 0

Topological Properties
Globularity: 0.201236	Sterimol/B1: 3.4393	Sterimol/B2: 4.13668	Sterimol/B3: 4.25919
Sterimol/B4: 5.62172	Sterimol/L: 11.9101

Surface and Volume Properties
Accessible surface: 420.88	Positive charged surface: 261.555	Negative charged surface: 159.326	Volume: 217.75
Hydrophobic surface: 384	Hydrophilic surface: 36.88

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

MMs00319132
ASINEX-ZINC04218666