MMsINC Database Search


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MMsINC code: MMs00061179

Type: Neutral
Formula: C₁₇H₁₇N₃O₂S

SMILES:

S(CC)C=1NC(=O)C(C#N)C(C=1C#N)c1ccccc1OCC

InChI:

InChI=1/C17H17N3O2S/c1-3-22-14-8-6-5-7-11(14)15-12(9-18)16(21)20-17(23-4-2)13(15)10-19/h5-8,12,15H,3-4H2,1-2H3,(H,20,21)/t12-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9853 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -4.4607	SlogP: 2.92677	Reactive groups: 0

Topological Properties
Globularity: 0.139873	Sterimol/B1: 3.58785	Sterimol/B2: 3.98661	Sterimol/B3: 5.44288
Sterimol/B4: 7.16235	Sterimol/L: 15.9389

Surface and Volume Properties
Accessible surface: 574.326	Positive charged surface: 314.275	Negative charged surface: 260.051	Volume: 309.125
Hydrophobic surface: 324.623	Hydrophilic surface: 249.703

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.