MMsINC Database Search


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MMsINC code: MMs00725620

Type: Tautomer
Formula: C₁₆H₁₇N₂S+

SMILES:

S(Cc1[nH+]c2c([nH]1)cccc2)CCc1ccccc1

InChI:

InChI=1/C16H16N2S/c1-2-6-13(7-3-1)10-11-19-12-16-17-14-8-4-5-9-15(14)18-16/h1-9H,10-12H2,(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3175 kcal/mol

Physical Properties
Molecular Weight: 269.392 g/mol	logS: -4.40682	SlogP: 3.72427	Reactive groups: 0

Topological Properties
Globularity: 0.0218616	Sterimol/B1: 2.42418	Sterimol/B2: 3.75563	Sterimol/B3: 4.0082
Sterimol/B4: 4.01867	Sterimol/L: 18.4539

Surface and Volume Properties
Accessible surface: 545.814	Positive charged surface: 343.102	Negative charged surface: 202.712	Volume: 275.125
Hydrophobic surface: 436.02	Hydrophilic surface: 109.794

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 0

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:

MMs00725619
CHEMBRIDGE-ZINC02845452