MMsINC Database Search


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MMsINC code: MMs02195230

Type: Neutral
Formula: C₁₅H₁₄N₂OS

SMILES:

S1CC(=O)N(C1Cc1ccccc1)c1cccnc1

InChI:

InChI=1/C15H14N2OS/c18-14-11-19-15(9-12-5-2-1-3-6-12)17(14)13-7-4-8-16-10-13/h1-8,10,15H,9,11H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2593 kcal/mol

Physical Properties
Molecular Weight: 270.356 g/mol	logS: -3.07366	SlogP: 2.73017	Reactive groups: 0

Topological Properties
Globularity: 0.121402	Sterimol/B1: 3.51561	Sterimol/B2: 3.60314	Sterimol/B3: 3.84692
Sterimol/B4: 6.47066	Sterimol/L: 13.2423

Surface and Volume Properties
Accessible surface: 478.079	Positive charged surface: 296.322	Negative charged surface: 181.757	Volume: 259.375
Hydrophobic surface: 395.176	Hydrophilic surface: 82.903

Pharmacophoric Properties
Hydrogen bond donors: 0	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.