MMsINC Database Search


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MMsINC code: MMs01316677

Type: Neutral
Formula: C₁₄H₁₈N₂OS

SMILES:

SC1=Nc2c(cccc2)C(=O)N1CCCCCC

InChI:

InChI=1/C14H18N2OS/c1-2-3-4-7-10-16-13(17)11-8-5-6-9-12(11)15-14(16)18/h5-6,8-9H,2-4,7,10H2,1H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.153 kcal/mol

Physical Properties
Molecular Weight: 262.377 g/mol	logS: -5.20452	SlogP: 3.64	Reactive groups: 0

Topological Properties
Globularity: 0.0542216	Sterimol/B1: 2.27491	Sterimol/B2: 3.56523	Sterimol/B3: 4.56644
Sterimol/B4: 5.89417	Sterimol/L: 16.798

Surface and Volume Properties
Accessible surface: 507.679	Positive charged surface: 325.818	Negative charged surface: 181.861	Volume: 258.375
Hydrophobic surface: 397.674	Hydrophilic surface: 110.005

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.