MMsINC Database Search


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MMsINC code: MMs01493139

Type: Neutral
Formula: C₁₂H₁₆N₂S

SMILES:

S1CC(N=C1Nc1ccc(cc1C)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0143 kcal/mol

Physical Properties
Molecular Weight: 220.34 g/mol	logS: -3.84002	SlogP: 3.20664	Reactive groups: 0

Topological Properties
Globularity: 0.0559178	Sterimol/B1: 2.61261	Sterimol/B2: 3.03915	Sterimol/B3: 3.58045
Sterimol/B4: 6.16197	Sterimol/L: 14.0274

Surface and Volume Properties
Accessible surface: 449.283	Positive charged surface: 297.504	Negative charged surface: 151.779	Volume: 223.625
Hydrophobic surface: 364.567	Hydrophilic surface: 84.716

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.