MMsINC Database Search


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MMsINC code: MMs02522606

Type: Neutral
Formula: C₁₃H₁₄N₂OS

SMILES:

s1cccc1CC(=O)NC(C)c1ccncc1

InChI:

InChI=1/C13H14N2OS/c1-10(11-4-6-14-7-5-11)15-13(16)9-12-3-2-8-17-12/h2-8,10H,9H2,1H3,(H,15,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9464 kcal/mol

Physical Properties
Molecular Weight: 246.334 g/mol	logS: -2.23612	SlogP: 2.65847	Reactive groups: 0

Topological Properties
Globularity: 0.0964261	Sterimol/B1: 2.2864	Sterimol/B2: 2.32382	Sterimol/B3: 5.39746
Sterimol/B4: 5.44691	Sterimol/L: 14.8895

Surface and Volume Properties
Accessible surface: 480.545	Positive charged surface: 297.982	Negative charged surface: 182.563	Volume: 240.25
Hydrophobic surface: 414.885	Hydrophilic surface: 65.66

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