MMsINC Database Search


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MMsINC code: MMs02131147

Type: Neutral
Formula: C₁₂H₁₆N₂S

SMILES:

S1CCN=C1Nc1c(cc(cc1C)C)C

InChI:

InChI=1/C12H16N2S/c1-8-6-9(2)11(10(3)7-8)14-12-13-4-5-15-12/h6-7H,4-5H2,1-3H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.576 kcal/mol

Physical Properties
Molecular Weight: 220.34 g/mol	logS: -3.67328	SlogP: 3.12656	Reactive groups: 0

Topological Properties
Globularity: 0.120795	Sterimol/B1: 2.9937	Sterimol/B2: 3.7974	Sterimol/B3: 4.2257
Sterimol/B4: 5.55254	Sterimol/L: 12.9588

Surface and Volume Properties
Accessible surface: 440.116	Positive charged surface: 300.606	Negative charged surface: 139.511	Volume: 223.625
Hydrophobic surface: 380.503	Hydrophilic surface: 59.613

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.