MMsINC Database Search


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MMsINC code: MMs00774929

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6681 kcal/mol

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

Topological Properties
Globularity: 0.0588077	Sterimol/B1: 2.21436	Sterimol/B2: 3.14274	Sterimol/B3: 4.75664
Sterimol/B4: 5.12777	Sterimol/L: 18.337

Surface and Volume Properties
Accessible surface: 557.312	Positive charged surface: 340.285	Negative charged surface: 217.027	Volume: 286
Hydrophobic surface: 451.142	Hydrophilic surface: 106.17

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

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Parent related molecule:

MMs00774928
CHEMBRIDGE-ZINC04657590