MMsINC Database Search


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MMsINC code: MMs00774931

Type: Ionized
Formula: C₁₆H₂₀NOS+

SMILES:

S(C)c1ccc(cc1)C[NH2+]CC(O)c1ccccc1

InChI:

InChI=1/C16H19NOS/c1-19-15-9-7-13(8-10-15)11-17-12-16(18)14-5-3-2-4-6-14/h2-10,16-18H,11-12H2,1H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3668 kcal/mol

Physical Properties
Molecular Weight: 274.408 g/mol	logS: -3.68775	SlogP: 2.5674	Reactive groups: 0

Topological Properties
Globularity: 0.0384614	Sterimol/B1: 2.93506	Sterimol/B2: 3.22826	Sterimol/B3: 3.5584
Sterimol/B4: 5.31827	Sterimol/L: 18.6184

Surface and Volume Properties
Accessible surface: 557.421	Positive charged surface: 337.702	Negative charged surface: 219.72	Volume: 286.125
Hydrophobic surface: 455.051	Hydrophilic surface: 102.37

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00774930
CHEMBRIDGE-ZINC04657591