MMsINC Database Search


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MMsINC code: MMs01341195

Type: Ionized
Formula: C₁₄H₁₆NOS+

SMILES:

s1cccc1C(=O)C[NH2+]C(C)c1ccccc1

InChI:

InChI=1/C14H15NOS/c1-11(12-6-3-2-4-7-12)15-10-13(16)14-8-5-9-17-14/h2-9,11,15H,10H2,1H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3155 kcal/mol

Physical Properties
Molecular Weight: 246.354 g/mol	logS: -3.33412	SlogP: 2.3509	Reactive groups: 0

Topological Properties
Globularity: 0.0718146	Sterimol/B1: 2.06021	Sterimol/B2: 3.5109	Sterimol/B3: 3.89967
Sterimol/B4: 6.15155	Sterimol/L: 15.8022

Surface and Volume Properties
Accessible surface: 491.119	Positive charged surface: 263.083	Negative charged surface: 228.036	Volume: 250.875
Hydrophobic surface: 421.657	Hydrophilic surface: 69.462

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs01341194
ENAMINE-ZINC03268735