MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03013378

Type: Neutral
Formula: C₁₉H₁₇N₅O₂S

SMILES:

S(C(C(=O)Nc1cc(ccc1)C#N)C)c1nncn1-c1ccc(OC)cc1

InChI:

InChI=1/C19H17N5O2S/c1-13(18(25)22-15-5-3-4-14(10-15)11-20)27-19-23-21-12-24(19)16-6-8-17(26-2)9-7-16/h3-10,12-13H,1-2H3,(H,22,25)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.587 kcal/mol

Physical Properties
Molecular Weight: 379.444 g/mol	logS: -6.04934	SlogP: 3.26688	Reactive groups: 0

Topological Properties
Globularity: 0.0452698	Sterimol/B1: 2.3727	Sterimol/B2: 3.39866	Sterimol/B3: 5.0241
Sterimol/B4: 9.17991	Sterimol/L: 17.379

Surface and Volume Properties
Accessible surface: 650.507	Positive charged surface: 380.742	Negative charged surface: 269.765	Volume: 350.625
Hydrophobic surface: 448.151	Hydrophilic surface: 202.356

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.