MMsINC Database Search


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MMsINC code: MMs01316850

Type: Neutral
Formula: C₁₃H₁₈N₂S

SMILES:

s1c2c(nc1NCCCCCC)cccc2

InChI:

InChI=1/C13H18N2S/c1-2-3-4-7-10-14-13-15-11-8-5-6-9-12(11)16-13/h5-6,8-9H,2-4,7,10H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.6889 kcal/mol

Physical Properties
Molecular Weight: 234.367 g/mol	logS: -4.54283	SlogP: 4.2885	Reactive groups: 0

Topological Properties
Globularity: 0.0127785	Sterimol/B1: 2.37537	Sterimol/B2: 2.37714	Sterimol/B3: 3.77273
Sterimol/B4: 4.12347	Sterimol/L: 18.1162

Surface and Volume Properties
Accessible surface: 506.317	Positive charged surface: 338.732	Negative charged surface: 167.585	Volume: 247
Hydrophobic surface: 423.657	Hydrophilic surface: 82.66

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.