MMsINC Database Search


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MMsINC code: MMs01341041

Type: Neutral
Formula: C₁₃H₁₈N₂S

SMILES:

S1CC(N=C1Nc1ccc(cc1)CC)CC

InChI:

InChI=1/C13H18N2S/c1-3-10-5-7-12(8-6-10)15-13-14-11(4-2)9-16-13/h5-8,11H,3-4,9H2,1-2H3,(H,14,15)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3453 kcal/mol

Physical Properties
Molecular Weight: 234.367 g/mol	logS: -4.39654	SlogP: 3.54227	Reactive groups: 0

Topological Properties
Globularity: 0.0361412	Sterimol/B1: 2.3152	Sterimol/B2: 3.54453	Sterimol/B3: 4.07086
Sterimol/B4: 4.31085	Sterimol/L: 16.0851

Surface and Volume Properties
Accessible surface: 486.853	Positive charged surface: 334.871	Negative charged surface: 151.982	Volume: 242.875
Hydrophobic surface: 373.088	Hydrophilic surface: 113.765

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.