MMsINC Database Search


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MMsINC code: MMs00828082

Type: Neutral
Formula: C₁₇H₁₆NOS+

SMILES:

s1c2c([n+](CC)c1\C=C\c1ccccc1O)cccc2

InChI:

InChI=1/C17H15NOS/c1-2-18-14-8-4-6-10-16(14)20-17(18)12-11-13-7-3-5-9-15(13)19/h3-12H,2H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0848 kcal/mol

Physical Properties
Molecular Weight: 282.387 g/mol	logS: -3.98397	SlogP: 4.3511	Reactive groups: 0

Topological Properties
Globularity: 0.0183001	Sterimol/B1: 2.08913	Sterimol/B2: 2.55297	Sterimol/B3: 3.43405
Sterimol/B4: 7.35051	Sterimol/L: 16.0455

Surface and Volume Properties
Accessible surface: 524.823	Positive charged surface: 291.043	Negative charged surface: 233.779	Volume: 278.875
Hydrophobic surface: 438.66	Hydrophilic surface: 86.163

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Ions/Tautomers related molecules: no related molecules available.