MMsINC Database Search


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MMsINC code: MMs03305936

Type: Neutral
Formula: C₁₂H₁₂N₂OS

SMILES:

S1\C(=C\c2ccc(cc2)CC)\C(=O)N=C1N

InChI:

InChI=1/C12H12N2OS/c1-2-8-3-5-9(6-4-8)7-10-11(15)14-12(13)16-10/h3-7H,2H2,1H3,(H2,13,14,15)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7938 kcal/mol

Physical Properties
Molecular Weight: 232.307 g/mol	logS: -4.28056	SlogP: 2.17797	Reactive groups: 0

Topological Properties
Globularity: 0.036123	Sterimol/B1: 2.33783	Sterimol/B2: 2.93192	Sterimol/B3: 3.56339
Sterimol/B4: 4.77252	Sterimol/L: 15.3152

Surface and Volume Properties
Accessible surface: 442.315	Positive charged surface: 258.097	Negative charged surface: 184.217	Volume: 219.125
Hydrophobic surface: 241.44	Hydrophilic surface: 200.875

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.