MMsINC Database Search


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MMsINC code: MMs02889635

Type: Neutral
Formula: C₁₅H₁₇NOS

SMILES:

s1cccc1C(=O)NCCCCc1ccccc1

InChI:

InChI=1/C15H17NOS/c17-15(14-10-6-12-18-14)16-11-5-4-9-13-7-2-1-3-8-13/h1-3,6-8,10,12H,4-5,9,11H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6861 kcal/mol

Physical Properties
Molecular Weight: 259.373 g/mol	logS: -3.88404	SlogP: 3.50077	Reactive groups: 0

Topological Properties
Globularity: 0.0415636	Sterimol/B1: 3.20255	Sterimol/B2: 3.61692	Sterimol/B3: 3.62218
Sterimol/B4: 4.22267	Sterimol/L: 18.4318

Surface and Volume Properties
Accessible surface: 529.358	Positive charged surface: 294.49	Negative charged surface: 234.868	Volume: 262.625
Hydrophobic surface: 480.975	Hydrophilic surface: 48.383

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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.