MMsINC Database Search


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MMsINC code: MMs00494991

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.144 kcal/mol

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

Topological Properties
Globularity: 0.0801313	Sterimol/B1: 2.68237	Sterimol/B2: 3.90155	Sterimol/B3: 4.39216
Sterimol/B4: 4.41325	Sterimol/L: 11.1577

Surface and Volume Properties
Accessible surface: 389.484	Positive charged surface: 223.186	Negative charged surface: 166.298	Volume: 196.375
Hydrophobic surface: 249.623	Hydrophilic surface: 139.861

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.