MMsINC Database Search


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MMsINC code: MMs01712211

Type: Neutral
Formula: C₂₁H₁₇N₃O₂S

SMILES:

S(Cc1cc(ccc1OCc1ccc(cc1)C#N)C(=O)C)c1ncccn1

InChI:

InChI=1/C21H17N3O2S/c1-15(25)18-7-8-20(26-13-17-5-3-16(12-22)4-6-17)19(11-18)14-27-21-23-9-2-10-24-21/h2-11H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1047 kcal/mol

Physical Properties
Molecular Weight: 375.452 g/mol	logS: -6.16026	SlogP: 4.95498	Reactive groups: 0

Topological Properties
Globularity: 0.0785968	Sterimol/B1: 3.50122	Sterimol/B2: 3.81293	Sterimol/B3: 4.3098
Sterimol/B4: 8.38962	Sterimol/L: 18.0279

Surface and Volume Properties
Accessible surface: 674.442	Positive charged surface: 398.978	Negative charged surface: 275.465	Volume: 357.125
Hydrophobic surface: 485.788	Hydrophilic surface: 188.654

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.