MMsINC Database Search


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MMsINC code: MMs00113619

Type: Neutral
Formula: C₁₃H₁₉N₃S

SMILES:

S=C(NCC)N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C13H19N3S/c1-2-14-13(17)16-10-8-15(9-11-16)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.844 kcal/mol

Physical Properties
Molecular Weight: 249.382 g/mol	logS: -3.14972	SlogP: 1.703	Reactive groups: 0

Topological Properties
Globularity: 0.0684147	Sterimol/B1: 2.45741	Sterimol/B2: 2.70815	Sterimol/B3: 4.40838
Sterimol/B4: 6.09575	Sterimol/L: 15.5604

Surface and Volume Properties
Accessible surface: 486.884	Positive charged surface: 325.173	Negative charged surface: 161.711	Volume: 252.375
Hydrophobic surface: 383.058	Hydrophilic surface: 103.826

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.