MMsINC Database Search


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MMsINC code: MMs02128215

Type: Neutral
Formula: C₁₅H₁₉N₃OS

SMILES:

s1cccc1CN(Cc1cccnc1)C(=O)NC(C)C

InChI:

InChI=1/C15H19N3OS/c1-12(2)17-15(19)18(11-14-6-4-8-20-14)10-13-5-3-7-16-9-13/h3-9,12H,10-11H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.5106 kcal/mol

Physical Properties
Molecular Weight: 289.403 g/mol	logS: -2.23709	SlogP: 3.7961	Reactive groups: 0

Topological Properties
Globularity: 0.133504	Sterimol/B1: 2.57174	Sterimol/B2: 3.23547	Sterimol/B3: 4.50404
Sterimol/B4: 8.55143	Sterimol/L: 12.7962

Surface and Volume Properties
Accessible surface: 527.596	Positive charged surface: 336.183	Negative charged surface: 191.412	Volume: 288.875
Hydrophobic surface: 435.154	Hydrophilic surface: 92.442

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.