MMsINC Database Search


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MMsINC code: MMs00427116

Type: Neutral
Formula: C₁₄H₁₈NS+

SMILES:

s1c(ccc1C)C[NH2+]C(C)c1ccccc1

InChI:

InChI=1/C14H17NS/c1-11-8-9-14(16-11)10-15-12(2)13-6-4-3-5-7-13/h3-9,12,15H,10H2,1-2H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.2514 kcal/mol

Physical Properties
Molecular Weight: 232.371 g/mol	logS: -3.31616	SlogP: 3.24302	Reactive groups: 0

Topological Properties
Globularity: 0.142282	Sterimol/B1: 2.7922	Sterimol/B2: 2.87748	Sterimol/B3: 4.92857
Sterimol/B4: 5.77155	Sterimol/L: 14.3172

Surface and Volume Properties
Accessible surface: 493.742	Positive charged surface: 292.98	Negative charged surface: 200.762	Volume: 247.25
Hydrophobic surface: 457.227	Hydrophilic surface: 36.515

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

MMs00427117
ASINEX-ZINC04997843