MMsINC Database Search


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MMsINC code: MMs02659576

Type: Neutral
Formula: C₁₃H₁₈N₂OS

SMILES:

S=C(N(C)c1ccccc1)NC(=O)C(C)(C)C

InChI:

InChI=1/C13H18N2OS/c1-13(2,3)11(16)14-12(17)15(4)10-8-6-5-7-9-10/h5-9H,1-4H3,(H,14,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.894 kcal/mol

Physical Properties
Molecular Weight: 250.366 g/mol	logS: -3.79408	SlogP: 2.57	Reactive groups: 0

Topological Properties
Globularity: 0.0921286	Sterimol/B1: 2.87071	Sterimol/B2: 2.9656	Sterimol/B3: 4.01776
Sterimol/B4: 5.40171	Sterimol/L: 14.6417

Surface and Volume Properties
Accessible surface: 483.34	Positive charged surface: 300.189	Negative charged surface: 183.151	Volume: 251
Hydrophobic surface: 361.973	Hydrophilic surface: 121.367

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.