MMsINC Database Search


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MMsINC code: MMs01352274

Type: Neutral
Formula: C₁₂H₁₆N₂S

SMILES:

S1CC(N=C1Nc1cc(ccc1)C)CC

InChI:

InChI=1/C12H16N2S/c1-3-10-8-15-12(13-10)14-11-6-4-5-9(2)7-11/h4-7,10H,3,8H2,1-2H3,(H,13,14)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.189 kcal/mol

Physical Properties
Molecular Weight: 220.34 g/mol	logS: -3.88132	SlogP: 3.28832	Reactive groups: 0

Topological Properties
Globularity: 0.0677371	Sterimol/B1: 2.30309	Sterimol/B2: 3.89802	Sterimol/B3: 4.79098
Sterimol/B4: 4.82148	Sterimol/L: 13.567

Surface and Volume Properties
Accessible surface: 452.286	Positive charged surface: 303.09	Negative charged surface: 149.196	Volume: 224.625
Hydrophobic surface: 364.561	Hydrophilic surface: 87.725

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.