MMsINC Database Search


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MMsINC code: MMs00283200

Type: Neutral
Formula: C₁₅H₁₇NOS

SMILES:

s1cccc1CC(=O)NCCCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0015 kcal/mol

Physical Properties
Molecular Weight: 259.373 g/mol	logS: -3.43029	SlogP: 3.03954	Reactive groups: 0

Topological Properties
Globularity: 0.0390462	Sterimol/B1: 2.73345	Sterimol/B2: 3.6083	Sterimol/B3: 3.8786
Sterimol/B4: 3.93836	Sterimol/L: 18.1913

Surface and Volume Properties
Accessible surface: 533.306	Positive charged surface: 308.439	Negative charged surface: 224.867	Volume: 261.25
Hydrophobic surface: 487.797	Hydrophilic surface: 45.509

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.