MMsINC Database Search


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MMsINC code: MMs00599150

Type: Neutral
Formula: C₁₃H₂₀N₂S

SMILES:

S=C(Nc1ccccc1)N(CCC)CCC

InChI:

InChI=1/C13H20N2S/c1-3-10-15(11-4-2)13(16)14-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8962 kcal/mol

Physical Properties
Molecular Weight: 236.383 g/mol	logS: -3.83374	SlogP: 3.5054	Reactive groups: 0

Topological Properties
Globularity: 0.112017	Sterimol/B1: 2.18574	Sterimol/B2: 3.32144	Sterimol/B3: 3.79574
Sterimol/B4: 8.5549	Sterimol/L: 13.7534

Surface and Volume Properties
Accessible surface: 493.369	Positive charged surface: 314.022	Negative charged surface: 179.347	Volume: 254
Hydrophobic surface: 399.243	Hydrophilic surface: 94.126

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.