MMsINC Database Search


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MMsINC code: MMs00606263

Type: Neutral
Formula: C₁₂H₁₆N₂OS

SMILES:

S=C(Nc1ccccc1)NC(=O)C(C)(C)C

InChI:

InChI=1/C12H16N2OS/c1-12(2,3)10(15)14-11(16)13-9-7-5-4-6-8-9/h4-8H,1-3H3,(H2,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.853 kcal/mol

Physical Properties
Molecular Weight: 236.339 g/mol	logS: -3.66313	SlogP: 2.5457	Reactive groups: 0

Topological Properties
Globularity: 0.0587298	Sterimol/B1: 2.60122	Sterimol/B2: 2.78387	Sterimol/B3: 4.09033
Sterimol/B4: 4.91007	Sterimol/L: 14.6404

Surface and Volume Properties
Accessible surface: 462.32	Positive charged surface: 272.609	Negative charged surface: 189.711	Volume: 231.375
Hydrophobic surface: 315.783	Hydrophilic surface: 146.537

Pharmacophoric Properties
Hydrogen bond donors: 2	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.