MMsINC Database Search


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MMsINC code: MMs01348788

Type: Neutral
Formula: C₁₅H₂₀N₂OS

SMILES:

SC1=Nc2c(cccc2)C(=O)N1C(CCCCC)C

InChI:

InChI=1/C15H20N2OS/c1-3-4-5-8-11(2)17-14(18)12-9-6-7-10-13(12)16-15(17)19/h6-7,9-11H,3-5,8H2,1-2H3,(H,16,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5092 kcal/mol

Physical Properties
Molecular Weight: 276.404 g/mol	logS: -5.53173	SlogP: 4.0285	Reactive groups: 0

Topological Properties
Globularity: 0.201485	Sterimol/B1: 2.25902	Sterimol/B2: 3.87207	Sterimol/B3: 5.47511
Sterimol/B4: 7.74086	Sterimol/L: 14.0273

Surface and Volume Properties
Accessible surface: 525.779	Positive charged surface: 334.139	Negative charged surface: 191.64	Volume: 278
Hydrophobic surface: 411.666	Hydrophilic surface: 114.113

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.