MMsINC Database Search


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MMsINC code: MMs00494992

Type: Neutral
Formula: C₁₀H₁₂N₂OS

SMILES:

S1CCN(C1C(=O)N)c1ccccc1

InChI:

InChI=1/C10H12N2OS/c11-9(13)10-12(6-7-14-10)8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H2,11,13)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.307 kcal/mol

Physical Properties
Molecular Weight: 208.285 g/mol	logS: -2.6123	SlogP: 1.0512	Reactive groups: 0

Topological Properties
Globularity: 0.0931557	Sterimol/B1: 2.80844	Sterimol/B2: 3.56636	Sterimol/B3: 4.20786
Sterimol/B4: 4.67644	Sterimol/L: 10.9963

Surface and Volume Properties
Accessible surface: 386.851	Positive charged surface: 230.928	Negative charged surface: 155.923	Volume: 194
Hydrophobic surface: 249.958	Hydrophilic surface: 136.893

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.