MMsINC Database Search


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MMsINC code: MMs02611065

Type: Neutral
Formula: C₁₄H₁₇N₃OS

SMILES:

s1cccc1-c1cnc(nc1)N1CC(OC(C1)C)C

InChI:

InChI=1/C14H17N3OS/c1-10-8-17(9-11(2)18-10)14-15-6-12(7-16-14)13-4-3-5-19-13/h3-7,10-11H,8-9H2,1-2H3/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3937 kcal/mol

Physical Properties
Molecular Weight: 275.376 g/mol	logS: -3.81172	SlogP: 2.8187	Reactive groups: 0

Topological Properties
Globularity: 0.0511478	Sterimol/B1: 2.07833	Sterimol/B2: 2.40327	Sterimol/B3: 4.39405
Sterimol/B4: 6.20156	Sterimol/L: 15.8339

Surface and Volume Properties
Accessible surface: 501.616	Positive charged surface: 334.871	Negative charged surface: 166.745	Volume: 265.375
Hydrophobic surface: 421.977	Hydrophilic surface: 79.639

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.